4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C33H42N6O — CID 58300393

IUPAC4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(Cc1ccccc1)C1CCC(CCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C33H42N6O/c1-2-22-38(23-28-6-4-3-5-7-28)30-16-12-27(13-17-30)9-8-26-10-14-29(15-11-26)33(40)39(24-31-34-18-19-35-31)25-32-36-20-21-37-32/h3-7,10-11,14-15,18-21,27,30H,2,8-9,12-13,16-17,22-25H2,1H3,(H,34,35)(H,36,37)
InChIKeyLAVQRTOIRCZCEI-UHFFFAOYSA-N
MW538.74 g/mol
LogP6.38
Rot. Bonds13

About 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 58300393) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID58300393
Molecular FormulaC33H42N6O
Molecular Weight538.74 g/mol
Exact Mass538.34
IUPAC Name4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(Cc1ccccc1)C1CCC(CCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C33H42N6O/c1-2-22-38(23-28-6-4-3-5-7-28)30-16-12-27(13-17-30)9-8-26-10-14-29(15-11-26)33(40)39(24-31-34-18-19-35-31)25-32-36-20-21-37-32/h3-7,10-11,14-15,18-21,27,30H,2,8-9,12-13,16-17,22-25H2,1H3,(H,34,35)(H,36,37)
InChIKeyLAVQRTOIRCZCEI-UHFFFAOYSA-N
XLogP6.38
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67500991
4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502926
4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 143191033
4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 146917664
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
CID 56740870
4-[[[4-(tert-butylamino)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163693
N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide
CID 11534381
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
CID 67163372
(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 67163063
N-(1H-imidazol-2-ylmethyl)-N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 42786814
4-N-benzyl-4-N-propylcyclohexane-1,4-diamine
CID 79112362
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 58300393) is 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCN(Cc1ccccc1)C1CCC(CCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1.
What is the InChIKey of 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is LAVQRTOIRCZCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O/c1-2-22-38(23-28-6-4-3-5-7-28)30-16-12-27(13-17-30)9-8-26-10-14-29(15-11-26)33(40)39(24-31-34-18-19-35-31)25-32-36-20-21-37-32/h3-7,10-11,14-15,18-21,27,30H,2,8-9,12-13,16-17,22-25H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 538.74 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 58300393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).