N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride

C20H29Cl2N5O2 — CID 119609806

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C20H27N5O2.2ClH/c21-13-16-4-1-2-7-18(16)24-20(27)15-5-3-6-17(12-15)23-19(26)8-10-25-11-9-22-14-25;;/h3,5-6,9,11-12,14,16,18H,1-2,4,7-8,10,13,21H2,(H,23,26)(H,24,27);2*1H
InChIKeyPYBNGPVPLNJRPL-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.00
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride (PubChem CID 119609806) has the molecular formula C20H29Cl2N5O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
PubChem CID119609806
Molecular FormulaC20H29Cl2N5O2
Molecular Weight442.39 g/mol
Exact Mass441.17
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C20H27N5O2.2ClH/c21-13-16-4-1-2-7-18(16)24-20(27)15-5-3-6-17(12-15)23-19(26)8-10-25-11-9-22-14-25;;/h3,5-6,9,11-12,14,16,18H,1-2,4,7-8,10,13,21H2,(H,23,26)(H,24,27);2*1H
InChIKeyPYBNGPVPLNJRPL-UHFFFAOYSA-N
XLogP3.00
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-[2-(aminomethyl)cyclopentyl]-3-(carbamoylamino)benzamide
CID 119601722
N-[2-(aminomethyl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide;dihydrochloride
CID 119612316
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
3-(3-imidazol-1-ylpropanoylamino)-N-(2-piperidin-3-ylethyl)benzamide;dihydrochloride
CID 119555811
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
N-[2-(aminomethyl)cyclopentyl]-4-benzamidobenzamide;hydrochloride
CID 119603744
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride (CID 119609806) is N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The InChIKey is PYBNGPVPLNJRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.2ClH/c21-13-16-4-1-2-7-18(16)24-20(27)15-5-3-6-17(12-15)23-19(26)8-10-25-11-9-22-14-25;;/h3,5-6,9,11-12,14,16,18H,1-2,4,7-8,10,13,21H2,(H,23,26)(H,24,27);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119609806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).