1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride

C22H30Cl2N4O2 — CID 120612866

IUPAC1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)CCc3ccccc3N)cc2)C1
InChIInChI=1S/C22H28N4O2.2ClH/c23-20-6-2-1-4-17(20)9-12-21(27)25-19-10-7-16(8-11-19)14-26-13-3-5-18(15-26)22(24)28;;/h1-2,4,6-8,10-11,18H,3,5,9,12-15,23H2,(H2,24,28)(H,25,27);2*1H
InChIKeyOGZYFUKWKXLGQC-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.38
Rot. Bonds7

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

1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (PubChem CID 120612866) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
PubChem CID120612866
Molecular FormulaC22H30Cl2N4O2
Molecular Weight453.41 g/mol
Exact Mass452.17
IUPAC Name1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)CCc3ccccc3N)cc2)C1
InChIInChI=1S/C22H28N4O2.2ClH/c23-20-6-2-1-4-17(20)9-12-21(27)25-19-10-7-16(8-11-19)14-26-13-3-5-18(15-26)22(24)28;;/h1-2,4,6-8,10-11,18H,3,5,9,12-15,23H2,(H2,24,28)(H,25,27);2*1H
InChIKeyOGZYFUKWKXLGQC-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(3-aminopropanoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119872163
1-[[4-(4-aminobutanoylamino)phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119872164
1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119872112
1-[[4-[3-(3-cyclopentyloxyphenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide
CID 56509678
3-(2-aminophenyl)-N-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 120608825
1-[[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 56506880
1-[[4-[(2-amino-2-methylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 119872107
1-[3-(2-aminoanilino)-3-oxopropyl]piperidine-3-carboxamide
CID 16788588
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
(3R)-1-[2-oxo-2-(4-phenylanilino)ethyl]piperidine-3-carboxamide
CID 9306022
(3S)-1-[[4-[[2-(3-methylphenoxy)acetyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 52523404
1-[[4-(piperidine-3-carbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119872095

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The IUPAC name of 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (CID 120612866) is 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1CCCN(Cc2ccc(NC(=O)CCc3ccccc3N)cc2)C1.
What is the InChIKey of 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The InChIKey is OGZYFUKWKXLGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.2ClH/c23-20-6-2-1-4-17(20)9-12-21(27)25-19-10-7-16(8-11-19)14-26-13-3-5-18(15-26)22(24)28;;/h1-2,4,6-8,10-11,18H,3,5,9,12-15,23H2,(H2,24,28)(H,25,27);2*1H.
What are the key properties of 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-aminophenyl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120612866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).