4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C36H53N7O — CID 143191033

IUPAC4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESC=C(C1CCC(N(CCC)Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1)N(CCC)C1CCCCC1
InChIInChI=1S/C36H53N7O/c1-4-23-41(32-17-15-30(16-18-32)28(3)43(24-5-2)33-9-7-6-8-10-33)25-29-11-13-31(14-12-29)36(44)42(26-34-37-19-20-38-34)27-35-39-21-22-40-35/h11-14,19-22,30,32-33H,3-10,15-18,23-27H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyRCWXBCUWARICNQ-UHFFFAOYSA-N
MW599.87 g/mol
LogP7.30
Rot. Bonds15

About 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 143191033) has the molecular formula C36H53N7O and a molecular weight of 599.87 g/mol. Its IUPAC name is 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID143191033
Molecular FormulaC36H53N7O
Molecular Weight599.87 g/mol
Exact Mass599.43
IUPAC Name4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESC=C(C1CCC(N(CCC)Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1)N(CCC)C1CCCCC1
InChIInChI=1S/C36H53N7O/c1-4-23-41(32-17-15-30(16-18-32)28(3)43(24-5-2)33-9-7-6-8-10-33)25-29-11-13-31(14-12-29)36(44)42(26-34-37-19-20-38-34)27-35-39-21-22-40-35/h11-14,19-22,30,32-33H,3-10,15-18,23-27H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyRCWXBCUWARICNQ-UHFFFAOYSA-N
XLogP7.30
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.87
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 143191033) is 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is C=C(C1CCC(N(CCC)Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1)N(CCC)C1CCCCC1.
What is the InChIKey of 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is RCWXBCUWARICNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O/c1-4-23-41(32-17-15-30(16-18-32)28(3)43(24-5-2)33-9-7-6-8-10-33)25-29-11-13-31(14-12-29)36(44)42(26-34-37-19-20-38-34)27-35-39-21-22-40-35/h11-14,19-22,30,32-33H,3-10,15-18,23-27H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 599.87 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 143191033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).