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

C29H41N7O — CID 59649543

IUPAC4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CNCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H41N7O/c37-29(36(21-27-31-13-14-32-27)22-28-33-15-16-34-28)25-9-7-23(8-10-25)19-30-20-24-11-17-35(18-12-24)26-5-3-1-2-4-6-26/h7-10,13-16,24,26,30H,1-6,11-12,17-22H2,(H,31,32)(H,33,34)
InChIKeyUHCVZWFRNPBGQU-UHFFFAOYSA-N
MW503.70 g/mol
LogP4.50
Rot. Bonds10

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

4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 59649543) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID59649543
Molecular FormulaC29H41N7O
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Name4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CNCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H41N7O/c37-29(36(21-27-31-13-14-32-27)22-28-33-15-16-34-28)25-9-7-23(8-10-25)19-30-20-24-11-17-35(18-12-24)26-5-3-1-2-4-6-26/h7-10,13-16,24,26,30H,1-6,11-12,17-22H2,(H,31,32)(H,33,34)
InChIKeyUHCVZWFRNPBGQU-UHFFFAOYSA-N
XLogP4.50
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 59649543) is 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is O=C(c1ccc(CNCC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is UHCVZWFRNPBGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O/c37-29(36(21-27-31-13-14-32-27)22-28-33-15-16-34-28)25-9-7-23(8-10-25)19-30-20-24-11-17-35(18-12-24)26-5-3-1-2-4-6-26/h7-10,13-16,24,26,30H,1-6,11-12,17-22H2,(H,31,32)(H,33,34).
What are the key properties of 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 503.70 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-cycloheptylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 59649543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).