buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate

C46H65N7O3 — CID 170789499

IUPACbuta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate
SMILESC=CC=C.C=CCn1c(-c2ccccc2)ncc(NC)c1=O.CC.CCCC.CCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\O/C(C=O)=N/[H])c1ccccc1
InChIInChI=1S/C14H15N3O.C13H20N2.C9H8N2O2.C4H10.C4H6.C2H6/c1-3-9-17-13(11-7-5-4-6-8-11)16-10-12(15-2)14(17)18;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;10-8(6-12)13-9(11)7-4-2-1-3-5-7;2*1-3-4-2;1-2/h3-8,10,15H,1,9H2,2H3;6-8,10,14H,4-5,9H2,1-3H3;1-6,10-11H;3-4H2,1-2H3;3-4H,1-2H2;1-2H3/b;11-8+;10-8+,11-9-;;;
InChIKeyVFMDDCVQHXVMGY-LFVLNSRESA-N
MW764.07 g/mol
LogP10.19
Rot. Bonds13

About buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate

buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate (PubChem CID 170789499) has the molecular formula C46H65N7O3 and a molecular weight of 764.07 g/mol. Its IUPAC name is buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate.

Molecular Properties

Compound Namebuta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate
PubChem CID170789499
Molecular FormulaC46H65N7O3
Molecular Weight764.07 g/mol
Exact Mass763.51
IUPAC Namebuta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate
SMILESC=CC=C.C=CCn1c(-c2ccccc2)ncc(NC)c1=O.CC.CCCC.CCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\O/C(C=O)=N/[H])c1ccccc1
InChIInChI=1S/C14H15N3O.C13H20N2.C9H8N2O2.C4H10.C4H6.C2H6/c1-3-9-17-13(11-7-5-4-6-8-11)16-10-12(15-2)14(17)18;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;10-8(6-12)13-9(11)7-4-2-1-3-5-7;2*1-3-4-2;1-2/h3-8,10,15H,1,9H2,2H3;6-8,10,14H,4-5,9H2,1-3H3;1-6,10-11H;3-4H2,1-2H3;3-4H,1-2H2;1-2H3/b;11-8+;10-8+,11-9-;;;
InChIKeyVFMDDCVQHXVMGY-LFVLNSRESA-N
XLogP10.19
TPSA145.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate with MolForge

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Related Compounds

butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
CID 170789225
3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
CID 170789931
3-(2-cyclobutylideneethyl)-5-[1-(4-phenoxycyclohexyl)pent-1-enylamino]-2-phenylpyrimidin-4-one;(E)-3-(4-ethyl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 170789767
2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170790020
2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170789470
5-methyl-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 142016794
2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
CID 170789362
5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 170789614
3-buta-2,3-dienyl-5-(dibenzofuran-2-ylmethylamino)-2-[(4E,6Z)-3-methylocta-4,6-dien-4-yl]pyrimidin-4-one;(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 170789183
3-(2-oxopropyl)-2-phenyl-5-(3-phenylanilino)pyrimidin-4-one
CID 170789543
(E)-1-(4-prop-2-enyl-3-pyridinyl)prop-1-en-2-amine
CID 155131804
2-[5-(methoxymethyl)-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde
CID 57271576

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate?
The IUPAC name of buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate (CID 170789499) is buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate.
What is the SMILES notation for buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate?
The canonical SMILES for buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate is C=CC=C.C=CCn1c(-c2ccccc2)ncc(NC)c1=O.CC.CCCC.CCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\O/C(C=O)=N/[H])c1ccccc1.
What is the InChIKey of buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate?
The InChIKey is VFMDDCVQHXVMGY-LFVLNSRESA-N. The full InChI is InChI=1S/C14H15N3O.C13H20N2.C9H8N2O2.C4H10.C4H6.C2H6/c1-3-9-17-13(11-7-5-4-6-8-11)16-10-12(15-2)14(17)18;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;10-8(6-12)13-9(11)7-4-2-1-3-5-7;2*1-3-4-2;1-2/h3-8,10,15H,1,9H2,2H3;6-8,10,14H,4-5,9H2,1-3H3;1-6,10-11H;3-4H2,1-2H3;3-4H,1-2H2;1-2H3/b;11-8+;10-8+,11-9-;;;.
What are the key properties of buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate?
buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate has a molecular weight of 764.07 g/mol, XLogP of 10.19, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate is sourced from PubChem (CID 170789499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).