N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol

C32H54N2O3 — CID 163367484

IUPACN-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol
SMILESC=Cc1ccc(CC(NC(=O)C2CCC(CC)CC2)C(=O)NCCCCC(C)C)cc1C=C.CC.CO
InChIInChI=1S/C29H44N2O2.C2H6.CH4O/c1-6-22-12-16-26(17-13-22)28(32)31-27(29(33)30-18-10-9-11-21(4)5)20-23-14-15-24(7-2)25(8-3)19-23;2*1-2/h7-8,14-15,19,21-22,26-27H,2-3,6,9-13,16-18,20H2,1,4-5H3,(H,30,33)(H,31,32);1-2H3;2H,1H3
InChIKeyIPYMEJHIDIHCQQ-UHFFFAOYSA-N
MW514.80 g/mol
LogP6.79
Rot. Bonds13

About N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol

N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol (PubChem CID 163367484) has the molecular formula C32H54N2O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol.

Molecular Properties

Compound NameN-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol
PubChem CID163367484
Molecular FormulaC32H54N2O3
Molecular Weight514.80 g/mol
Exact Mass514.41
IUPAC NameN-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol
SMILESC=Cc1ccc(CC(NC(=O)C2CCC(CC)CC2)C(=O)NCCCCC(C)C)cc1C=C.CC.CO
InChIInChI=1S/C29H44N2O2.C2H6.CH4O/c1-6-22-12-16-26(17-13-22)28(32)31-27(29(33)30-18-10-9-11-21(4)5)20-23-14-15-24(7-2)25(8-3)19-23;2*1-2/h7-8,14-15,19,21-22,26-27H,2-3,6,9-13,16-18,20H2,1,4-5H3,(H,30,33)(H,31,32);1-2H3;2H,1H3
InChIKeyIPYMEJHIDIHCQQ-UHFFFAOYSA-N
XLogP6.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 168904062
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167387078
4-ethyl-N-[(2S)-1-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 143582759
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176691240
4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 176691202
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 167387117
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 172539665

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol?
The IUPAC name of N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol (CID 163367484) is N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol.
What is the SMILES notation for N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol?
The canonical SMILES for N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol is C=Cc1ccc(CC(NC(=O)C2CCC(CC)CC2)C(=O)NCCCCC(C)C)cc1C=C.CC.CO.
What is the InChIKey of N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol?
The InChIKey is IPYMEJHIDIHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2.C2H6.CH4O/c1-6-22-12-16-26(17-13-22)28(32)31-27(29(33)30-18-10-9-11-21(4)5)20-23-14-15-24(7-2)25(8-3)19-23;2*1-2/h7-8,14-15,19,21-22,26-27H,2-3,6,9-13,16-18,20H2,1,4-5H3,(H,30,33)(H,31,32);1-2H3;2H,1H3.
What are the key properties of N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol?
N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol has a molecular weight of 514.80 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,4-bis(ethenyl)phenyl]-1-(5-methylhexylamino)-1-oxopropan-2-yl]-4-ethylcyclohexane-1-carboxamide;ethane;methanol is sourced from PubChem (CID 163367484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).