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

C29H43N7O — CID 143191022

IUPAC4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCCCC(C)N1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C29H43N7O/c1-3-4-5-6-23(2)35-17-11-25(12-18-35)20-30-19-24-7-9-26(10-8-24)29(37)36(21-27-31-13-14-32-27)22-28-33-15-16-34-28/h7-10,13-16,23,25,30H,3-6,11-12,17-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXKRBHSNKHSHJKM-UHFFFAOYSA-N
MW505.71 g/mol
LogP4.75
Rot. Bonds14

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

4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 143191022) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID143191022
Molecular FormulaC29H43N7O
Molecular Weight505.71 g/mol
Exact Mass505.35
IUPAC Name4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCCCC(C)N1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C29H43N7O/c1-3-4-5-6-23(2)35-17-11-25(12-18-35)20-30-19-24-7-9-26(10-8-24)29(37)36(21-27-31-13-14-32-27)22-28-33-15-16-34-28/h7-10,13-16,23,25,30H,3-6,11-12,17-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXKRBHSNKHSHJKM-UHFFFAOYSA-N
XLogP4.75
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 143191022) is 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCCCC(C)N1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1.
What is the InChIKey of 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is XKRBHSNKHSHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c1-3-4-5-6-23(2)35-17-11-25(12-18-35)20-30-19-24-7-9-26(10-8-24)29(37)36(21-27-31-13-14-32-27)22-28-33-15-16-34-28/h7-10,13-16,23,25,30H,3-6,11-12,17-22H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 505.71 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-heptan-2-ylpiperidin-4-yl)methylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 143191022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).