N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride

C21H30Cl2N4O2 — CID 119665124

IUPACN-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
SMILESCCCCC(CN)NC(=O)C(Cc1ccccc1)NC(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-2-3-11-18(14-22)24-21(27)19(13-16-8-5-4-6-9-16)25-20(26)17-10-7-12-23-15-17;;/h4-10,12,15,18-19H,2-3,11,13-14,22H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyLXFVURGJLVGAOZ-UHFFFAOYSA-N
MW441.40 g/mol
LogP2.90
Rot. Bonds10

About N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride

N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 119665124) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
PubChem CID119665124
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC NameN-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
SMILESCCCCC(CN)NC(=O)C(Cc1ccccc1)NC(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-2-3-11-18(14-22)24-21(27)19(13-16-8-5-4-6-9-16)25-20(26)17-10-7-12-23-15-17;;/h4-10,12,15,18-19H,2-3,11,13-14,22H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyLXFVURGJLVGAOZ-UHFFFAOYSA-N
XLogP2.90
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(methylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119429792
N-(1-amino-3-phenylpropan-2-yl)pyridine-3-carboxamide
CID 63754512
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119626077
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 45371355
N-[1-[(4-aminocyclohexyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119474703
N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 42534610
N-[1-[(2-amino-1-cyclopropylethyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]benzamide;dihydrochloride
CID 119613276
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
N-[1-[(3-amino-4-methylpentyl)-methylamino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119657591
N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid
CID 11656917

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride (CID 119665124) is N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride is CCCCC(CN)NC(=O)C(Cc1ccccc1)NC(=O)c1cccnc1.Cl.Cl.
What is the InChIKey of N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is LXFVURGJLVGAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c1-2-3-11-18(14-22)24-21(27)19(13-16-8-5-4-6-9-16)25-20(26)17-10-7-12-23-15-17;;/h4-10,12,15,18-19H,2-3,11,13-14,22H2,1H3,(H,24,27)(H,25,26);2*1H.
What are the key properties of N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride?
N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119665124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).