1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride

C22H30Cl2N4O2 — CID 119872112

IUPAC1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)C(N)Cc3ccccc3)cc2)C1
InChIInChI=1S/C22H28N4O2.2ClH/c23-20(13-16-5-2-1-3-6-16)22(28)25-19-10-8-17(9-11-19)14-26-12-4-7-18(15-26)21(24)27;;/h1-3,5-6,8-11,18,20H,4,7,12-15,23H2,(H2,24,27)(H,25,28);2*1H
InChIKeyYLINLZBDTQBJMU-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.74
Rot. Bonds7

About 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride

1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (PubChem CID 119872112) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
PubChem CID119872112
Molecular FormulaC22H30Cl2N4O2
Molecular Weight453.41 g/mol
Exact Mass452.17
IUPAC Name1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)C(N)Cc3ccccc3)cc2)C1
InChIInChI=1S/C22H28N4O2.2ClH/c23-20(13-16-5-2-1-3-6-16)22(28)25-19-10-8-17(9-11-19)14-26-12-4-7-18(15-26)21(24)27;;/h1-3,5-6,8-11,18,20H,4,7,12-15,23H2,(H2,24,27)(H,25,28);2*1H
InChIKeyYLINLZBDTQBJMU-UHFFFAOYSA-N
XLogP2.74
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-phenylpropanamide;dihydrochloride
CID 119845000
1-[[4-(3-aminopropanoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119872163
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104
1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 120612866
1-[[4-(4-aminobutanoylamino)phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119872164
1-[[4-[(2-amino-2-methylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 119872107
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
1-[[4-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 56509542
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
CID 119845028
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The IUPAC name of 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (CID 119872112) is 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)C(N)Cc3ccccc3)cc2)C1.
What is the InChIKey of 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The InChIKey is YLINLZBDTQBJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.2ClH/c23-20(13-16-5-2-1-3-6-16)22(28)25-19-10-8-17(9-11-19)14-26-12-4-7-18(15-26)21(24)27;;/h1-3,5-6,8-11,18,20H,4,7,12-15,23H2,(H2,24,27)(H,25,28);2*1H.
What are the key properties of 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119872112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).