N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide

C38H52N6O4 — CID 4578021

IUPACN,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
SMILESCC(=NNC(=O)CCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C38H52N6O4/c1-27(31-19-13-21-33(25-31)39-37(47)29-15-7-5-8-16-29)41-43-35(45)23-11-3-4-12-24-36(46)44-42-28(2)32-20-14-22-34(26-32)40-38(48)30-17-9-6-10-18-30/h13-14,19-22,25-26,29-30H,3-12,15-18,23-24H2,1-2H3,(H,39,47)(H,40,48)(H,43,45)(H,44,46)
InChIKeyVYFSAVUWFOMDRE-UHFFFAOYSA-N
MW656.87 g/mol
LogP7.45
Rot. Bonds15

About N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide

N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide (PubChem CID 4578021) has the molecular formula C38H52N6O4 and a molecular weight of 656.87 g/mol. Its IUPAC name is N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
PubChem CID4578021
Molecular FormulaC38H52N6O4
Molecular Weight656.87 g/mol
Exact Mass656.41
IUPAC NameN,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
SMILESCC(=NNC(=O)CCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C38H52N6O4/c1-27(31-19-13-21-33(25-31)39-37(47)29-15-7-5-8-16-29)41-43-35(45)23-11-3-4-12-24-36(46)44-42-28(2)32-20-14-22-34(26-32)40-38(48)30-17-9-6-10-18-30/h13-14,19-22,25-26,29-30H,3-12,15-18,23-24H2,1-2H3,(H,39,47)(H,40,48)(H,43,45)(H,44,46)
InChIKeyVYFSAVUWFOMDRE-UHFFFAOYSA-N
XLogP7.45
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5095870
N-[3-[(Z)-C-methyl-N-[(2-phenylacetyl)amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 6260418
N-[4-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5223518
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938
N-[(Z)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-fluorobenzamide
CID 6026889
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
CID 6261061
N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
CID 129439535
N-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6165307

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide?
The IUPAC name of N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide (CID 4578021) is N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide.
What is the SMILES notation for N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide?
The canonical SMILES for N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide is CC(=NNC(=O)CCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1)c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide?
The InChIKey is VYFSAVUWFOMDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O4/c1-27(31-19-13-21-33(25-31)39-37(47)29-15-7-5-8-16-29)41-43-35(45)23-11-3-4-12-24-36(46)44-42-28(2)32-20-14-22-34(26-32)40-38(48)30-17-9-6-10-18-30/h13-14,19-22,25-26,29-30H,3-12,15-18,23-24H2,1-2H3,(H,39,47)(H,40,48)(H,43,45)(H,44,46).
What are the key properties of N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide?
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide has a molecular weight of 656.87 g/mol, XLogP of 7.45, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide is sourced from PubChem (CID 4578021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).