2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide

C36H50N2O2 — CID 57158155

IUPAC2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide
SMILESC=C(CC(Cc1ccccc1)C(N)=O)CC(Cc1ccccc1)C(=O)N(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C36H50N2O2/c1-28(22-33(35(37)39)24-29-14-6-2-7-15-29)23-34(25-30-16-8-3-9-17-30)36(40)38(26-31-18-10-4-11-19-31)27-32-20-12-5-13-21-32/h2-3,6-9,14-17,31-34H,1,4-5,10-13,18-27H2,(H2,37,39)
InChIKeyCUCVCXXFYHERLK-UHFFFAOYSA-N
MW542.81 g/mol
LogP7.52
Rot. Bonds14

About 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide

2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide (PubChem CID 57158155) has the molecular formula C36H50N2O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide.

Molecular Properties

Compound Name2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide
PubChem CID57158155
Molecular FormulaC36H50N2O2
Molecular Weight542.81 g/mol
Exact Mass542.39
IUPAC Name2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide
SMILESC=C(CC(Cc1ccccc1)C(N)=O)CC(Cc1ccccc1)C(=O)N(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C36H50N2O2/c1-28(22-33(35(37)39)24-29-14-6-2-7-15-29)23-34(25-30-16-8-3-9-17-30)36(40)38(26-31-18-10-4-11-19-31)27-32-20-12-5-13-21-32/h2-3,6-9,14-17,31-34H,1,4-5,10-13,18-27H2,(H2,37,39)
InChIKeyCUCVCXXFYHERLK-UHFFFAOYSA-N
XLogP7.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
2,6-dibenzyl-N',N'-dicyclopentyl-4-hydroxyheptanediamide
CID 57320536
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
(2R)-2-amino-N-(cyclopropylmethyl)-N-ethyl-3-phenylpropanamide
CID 78954609
(2S)-2-amino-N-benzyl-N-(cyclobutylmethyl)propanamide;hydrochloride
CID 119305505
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate
CID 58369233
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
CID 10756020
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976
(2S)-2-amino-N-(cyclobutylmethyl)-N-ethyl-4-phenylbutanamide
CID 107398372
2-amino-N-benzyl-N-(cyclobutylmethyl)pentanamide
CID 119305518

Frequently Asked Questions

What is the IUPAC name of 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide?
The IUPAC name of 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide (CID 57158155) is 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide.
What is the SMILES notation for 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide?
The canonical SMILES for 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide is C=C(CC(Cc1ccccc1)C(N)=O)CC(Cc1ccccc1)C(=O)N(CC1CCCCC1)CC1CCCCC1.
What is the InChIKey of 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide?
The InChIKey is CUCVCXXFYHERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O2/c1-28(22-33(35(37)39)24-29-14-6-2-7-15-29)23-34(25-30-16-8-3-9-17-30)36(40)38(26-31-18-10-4-11-19-31)27-32-20-12-5-13-21-32/h2-3,6-9,14-17,31-34H,1,4-5,10-13,18-27H2,(H2,37,39).
What are the key properties of 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide?
2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide has a molecular weight of 542.81 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibenzyl-N',N'-bis(cyclohexylmethyl)-4-methylideneheptanediamide is sourced from PubChem (CID 57158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).