butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one

C40H58N4O — CID 170790238

IUPACbutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1C(=O)C(NCCCc2ccccc2)CCC1c1ccccc1.CCCC.CCCc1ccncc1/C=C(\C)CNC
InChIInChI=1S/C23H28N2O.C13H20N2.C4H10/c1-2-18-25-22(20-13-7-4-8-14-20)16-15-21(23(25)26)24-17-9-12-19-10-5-3-6-11-19;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-8,10-11,13-14,21-22,24H,1,9,12,15-18H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyDDGRRILLZDQCMR-GRQPBFIBSA-N
MW610.93 g/mol
LogP8.59
Rot. Bonds14

About butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one

butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one (PubChem CID 170790238) has the molecular formula C40H58N4O and a molecular weight of 610.93 g/mol. Its IUPAC name is butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Namebutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one
PubChem CID170790238
Molecular FormulaC40H58N4O
Molecular Weight610.93 g/mol
Exact Mass610.46
IUPAC Namebutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1C(=O)C(NCCCc2ccccc2)CCC1c1ccccc1.CCCC.CCCc1ccncc1/C=C(\C)CNC
InChIInChI=1S/C23H28N2O.C13H20N2.C4H10/c1-2-18-25-22(20-13-7-4-8-14-20)16-15-21(23(25)26)24-17-9-12-19-10-5-3-6-11-19;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-8,10-11,13-14,21-22,24H,1,9,12,15-18H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyDDGRRILLZDQCMR-GRQPBFIBSA-N
XLogP8.59
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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
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
(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane
CID 170789063
4-[(8S)-3-methyl-8-(3-phenylpropylamino)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
CID 142042013
(2R)-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 52514055
(3S)-3-(3-phenylpropylamino)oxetan-2-one
CID 134151939
(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
CID 42164276
N-[[1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 55134665
(3R,4S)-3-(benzylamino)-4-methyl-1-prop-2-enylpyrrolidin-2-one
CID 102122782
2-(3-phenylpropylamino)cyclohexan-1-ol
CID 45358268
4-(3-phenylpropylamino)cyclohexan-1-one
CID 15290860
N-(2-methyl-3-phenylprop-2-enyl)-1-(2-pyridin-4-ylethyl)piperidin-4-amine
CID 71934183

Frequently Asked Questions

What is the IUPAC name of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one?
The IUPAC name of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one (CID 170790238) is butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one.
What is the SMILES notation for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one?
The canonical SMILES for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one is C=CCN1C(=O)C(NCCCc2ccccc2)CCC1c1ccccc1.CCCC.CCCc1ccncc1/C=C(\C)CNC.
What is the InChIKey of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one?
The InChIKey is DDGRRILLZDQCMR-GRQPBFIBSA-N. The full InChI is InChI=1S/C23H28N2O.C13H20N2.C4H10/c1-2-18-25-22(20-13-7-4-8-14-20)16-15-21(23(25)26)24-17-9-12-19-10-5-3-6-11-19;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-8,10-11,13-14,21-22,24H,1,9,12,15-18H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;.
What are the key properties of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one?
butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one has a molecular weight of 610.93 g/mol, XLogP of 8.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 170790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).