butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide

C39H64N4O4 — CID 144683217

IUPACbutane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
SMILESC=CC(=O)Nc1ccccc1/N=C(NC(=C)C)/C(=C\C)C(N)=O.CC.CCCC.CCCC.CCCCOc1ccc(C)c(OC)c1
InChIInChI=1S/C17H20N4O2.C12H18O2.2C4H10.C2H6/c1-5-12(16(18)23)17(19-11(3)4)21-14-10-8-7-9-13(14)20-15(22)6-2;1-4-5-8-14-11-7-6-10(2)12(9-11)13-3;2*1-3-4-2;1-2/h5-10H,2-3H2,1,4H3,(H2,18,23)(H,19,21)(H,20,22);6-7,9H,4-5,8H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b12-5-;;;;
InChIKeyXLTQLEYHLGXORB-VZKYUZBDSA-N
MW652.97 g/mol
LogP10.22
Rot. Bonds13

About butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide

butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide (PubChem CID 144683217) has the molecular formula C39H64N4O4 and a molecular weight of 652.97 g/mol. Its IUPAC name is butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide.

Molecular Properties

Compound Namebutane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
PubChem CID144683217
Molecular FormulaC39H64N4O4
Molecular Weight652.97 g/mol
Exact Mass652.49
IUPAC Namebutane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
SMILESC=CC(=O)Nc1ccccc1/N=C(NC(=C)C)/C(=C\C)C(N)=O.CC.CCCC.CCCC.CCCCOc1ccc(C)c(OC)c1
InChIInChI=1S/C17H20N4O2.C12H18O2.2C4H10.C2H6/c1-5-12(16(18)23)17(19-11(3)4)21-14-10-8-7-9-13(14)20-15(22)6-2;1-4-5-8-14-11-7-6-10(2)12(9-11)13-3;2*1-3-4-2;1-2/h5-10H,2-3H2,1,4H3,(H2,18,23)(H,19,21)(H,20,22);6-7,9H,4-5,8H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b12-5-;;;;
InChIKeyXLTQLEYHLGXORB-VZKYUZBDSA-N
XLogP10.22
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide with MolForge

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Related Compounds

N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
CID 144683187
N-[2-[2-[4-(2-methoxyphenoxy)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420737
1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one
CID 144709258
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
N-(2-methoxyphenyl)-2-(3-pentoxyphenoxy)acetamide
CID 4733241
3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
CID 3609186
N-(3-hexoxyphenyl)-2-(2-methoxyanilino)acetamide
CID 54817265
4-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577
N-(2-ethylphenyl)-3-methoxy-4-methylbenzamide
CID 16620352
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366

Frequently Asked Questions

What is the IUPAC name of butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide?
The IUPAC name of butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide (CID 144683217) is butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide.
What is the SMILES notation for butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide?
The canonical SMILES for butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide is C=CC(=O)Nc1ccccc1/N=C(NC(=C)C)/C(=C\C)C(N)=O.CC.CCCC.CCCC.CCCCOc1ccc(C)c(OC)c1.
What is the InChIKey of butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide?
The InChIKey is XLTQLEYHLGXORB-VZKYUZBDSA-N. The full InChI is InChI=1S/C17H20N4O2.C12H18O2.2C4H10.C2H6/c1-5-12(16(18)23)17(19-11(3)4)21-14-10-8-7-9-13(14)20-15(22)6-2;1-4-5-8-14-11-7-6-10(2)12(9-11)13-3;2*1-3-4-2;1-2/h5-10H,2-3H2,1,4H3,(H2,18,23)(H,19,21)(H,20,22);6-7,9H,4-5,8H2,1-3H3;2*3-4H2,1-2H3;1-2H3/b12-5-;;;;.
What are the key properties of butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide?
butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide has a molecular weight of 652.97 g/mol, XLogP of 10.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide is sourced from PubChem (CID 144683217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).