4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C29H41N7O — CID 59649558

IUPAC4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CNC2CCC(N3CCCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H41N7O/c37-29(36(21-27-30-14-15-31-27)22-28-32-16-17-33-28)24-8-6-23(7-9-24)20-34-25-10-12-26(13-11-25)35-18-4-2-1-3-5-19-35/h6-9,14-17,25-26,34H,1-5,10-13,18-22H2,(H,30,31)(H,32,33)
InChIKeyYBQRSZVGDOIGAH-UHFFFAOYSA-N
MW503.70 g/mol
LogP4.64
Rot. Bonds9

About 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 59649558) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID59649558
Molecular FormulaC29H41N7O
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Name4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CNC2CCC(N3CCCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H41N7O/c37-29(36(21-27-30-14-15-31-27)22-28-32-16-17-33-28)24-8-6-23(7-9-24)20-34-25-10-12-26(13-11-25)35-18-4-2-1-3-5-19-35/h6-9,14-17,25-26,34H,1-5,10-13,18-22H2,(H,30,31)(H,32,33)
InChIKeyYBQRSZVGDOIGAH-UHFFFAOYSA-N
XLogP4.64
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.70
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 59649558) is 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is O=C(c1ccc(CNC2CCC(N3CCCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is YBQRSZVGDOIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O/c37-29(36(21-27-30-14-15-31-27)22-28-32-16-17-33-28)24-8-6-23(7-9-24)20-34-25-10-12-26(13-11-25)35-18-4-2-1-3-5-19-35/h6-9,14-17,25-26,34H,1-5,10-13,18-22H2,(H,30,31)(H,32,33).
What are the key properties of 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 503.70 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(azocan-1-yl)cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 59649558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).