N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride

C21H29Cl2N5O2 — CID 120603494

IUPACN-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NCCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H27N5O2.2ClH/c22-11-12-23-21(28)17-7-3-4-8-18(17)25-20(27)16-9-10-19(24-15-16)26-13-5-1-2-6-14-26;;/h3-4,7-10,15H,1-2,5-6,11-14,22H2,(H,23,28)(H,25,27);2*1H
InChIKeyKEXMEVRWLXAEPA-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.25
Rot. Bonds6

About N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride

N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride (PubChem CID 120603494) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
PubChem CID120603494
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC NameN-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NCCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H27N5O2.2ClH/c22-11-12-23-21(28)17-7-3-4-8-18(17)25-20(27)16-9-10-19(24-15-16)26-13-5-1-2-6-14-26;;/h3-4,7-10,15H,1-2,5-6,11-14,22H2,(H,23,28)(H,25,27);2*1H
InChIKeyKEXMEVRWLXAEPA-UHFFFAOYSA-N
XLogP3.25
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
N-(2-aminoethyl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 119383900
N-(2-aminoethyl)-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 120603890
N-(2-aminoethyl)-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 120604511
2-[(4-piperidin-1-ylbenzoyl)amino]-N-propylbenzamide
CID 21367704
N-(3-aminobutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119495810
N-(2-aminoethyl)-2-(cyclohexanecarbonylamino)benzamide;hydrochloride
CID 120604417
N-(2-aminophenyl)-6-(1,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 123593113
N-(3-amino-2-methylpropyl)-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 119996255
N-[2-(2-aminoethylcarbamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 120604023
N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
CID 160716851
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride (CID 120603494) is N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride is Cl.Cl.NCCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride?
The InChIKey is KEXMEVRWLXAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c22-11-12-23-21(28)17-7-3-4-8-18(17)25-20(27)16-9-10-19(24-15-16)26-13-5-1-2-6-14-26;;/h3-4,7-10,15H,1-2,5-6,11-14,22H2,(H,23,28)(H,25,27);2*1H.
What are the key properties of N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride?
N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120603494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).