N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride

C21H28Cl2N4O2 — CID 119594102

IUPACN-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCc1cccc(C(=O)N2CCCC(C(C)N)C2)c1NC(=O)c1ccncc1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-14-5-3-7-18(19(14)24-20(26)16-8-10-23-11-9-16)21(27)25-12-4-6-17(13-25)15(2)22;;/h3,5,7-11,15,17H,4,6,12-13,22H2,1-2H3,(H,24,26);2*1H
InChIKeyHZDLVGADWCTZFE-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.69
Rot. Bonds4

About N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride

N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 119594102) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
PubChem CID119594102
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC NameN-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCc1cccc(C(=O)N2CCCC(C(C)N)C2)c1NC(=O)c1ccncc1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-14-5-3-7-18(19(14)24-20(26)16-8-10-23-11-9-16)21(27)25-12-4-6-17(13-25)15(2)22;;/h3,5,7-11,15,17H,4,6,12-13,22H2,1-2H3,(H,24,26);2*1H
InChIKeyHZDLVGADWCTZFE-UHFFFAOYSA-N
XLogP3.69
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-aminopiperidine-1-carbonyl)-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
CID 119378723
N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
CID 119484588
N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119595079
N-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride
CID 119622893
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124682502
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride (CID 119594102) is N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride is Cc1cccc(C(=O)N2CCCC(C(C)N)C2)c1NC(=O)c1ccncc1.Cl.Cl.
What is the InChIKey of N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is HZDLVGADWCTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.2ClH/c1-14-5-3-7-18(19(14)24-20(26)16-8-10-23-11-9-16)21(27)25-12-4-6-17(13-25)15(2)22;;/h3,5,7-11,15,17H,4,6,12-13,22H2,1-2H3,(H,24,26);2*1H.
What are the key properties of N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride?
N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 439.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-methylphenyl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119594102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).