4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C29H40N6O — CID 146917664

IUPAC4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H40N6O/c36-29(35(21-27-30-15-16-31-27)22-28-32-17-18-33-28)25-11-9-23(10-12-25)7-8-24-13-19-34(20-14-24)26-5-3-1-2-4-6-26/h9-12,15-18,24,26H,1-8,13-14,19-22H2,(H,30,31)(H,32,33)
InChIKeyACNYPEFXEKWIET-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.34
Rot. Bonds9

About 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 146917664) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID146917664
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H40N6O/c36-29(35(21-27-30-15-16-31-27)22-28-32-17-18-33-28)25-11-9-23(10-12-25)7-8-24-13-19-34(20-14-24)26-5-3-1-2-4-6-26/h9-12,15-18,24,26H,1-8,13-14,19-22H2,(H,30,31)(H,32,33)
InChIKeyACNYPEFXEKWIET-UHFFFAOYSA-N
XLogP5.34
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 59649543
4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 59649558
4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300393
3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67501797
3-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502445
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
CID 67163372
4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)-2,6-dimethylbenzamide
CID 67501597
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
4-[[[4-(tert-butylamino)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163693
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
CID 56740870
4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 143191022

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 146917664) is 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is O=C(c1ccc(CCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is ACNYPEFXEKWIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O/c36-29(35(21-27-30-15-16-31-27)22-28-32-17-18-33-28)25-11-9-23(10-12-25)7-8-24-13-19-34(20-14-24)26-5-3-1-2-4-6-26/h9-12,15-18,24,26H,1-8,13-14,19-22H2,(H,30,31)(H,32,33).
What are the key properties of 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 488.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cycloheptylpiperidin-4-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 146917664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).