2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride

C23H33Cl2N3O — CID 118411668

IUPAC2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
SMILESCc1cccc(CNC(=O)C(N)CCCCN[C@@H]2C[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H31N3O.2ClH/c1-17-8-7-9-18(14-17)16-26-23(27)21(24)12-5-6-13-25-22-15-20(22)19-10-3-2-4-11-19;;/h2-4,7-11,14,20-22,25H,5-6,12-13,15-16,24H2,1H3,(H,26,27);2*1H/t20-,21?,22+;;/m0../s1
InChIKeyTYHBQKFKWVVPFG-FLCZVBEXSA-N
MW438.44 g/mol
LogP4.10
Rot. Bonds10

About 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride

2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride (PubChem CID 118411668) has the molecular formula C23H33Cl2N3O and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
PubChem CID118411668
Molecular FormulaC23H33Cl2N3O
Molecular Weight438.44 g/mol
Exact Mass437.20
IUPAC Name2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
SMILESCc1cccc(CNC(=O)C(N)CCCCN[C@@H]2C[C@H]2c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C23H31N3O.2ClH/c1-17-8-7-9-18(14-17)16-26-23(27)21(24)12-5-6-13-25-22-15-20(22)19-10-3-2-4-11-19;;/h2-4,7-11,14,20-22,25H,5-6,12-13,15-16,24H2,1H3,(H,26,27);2*1H/t20-,21?,22+;;/m0../s1
InChIKeyTYHBQKFKWVVPFG-FLCZVBEXSA-N
XLogP4.10
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
CID 118411559
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
CID 118411694
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
CID 90195721
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
2-amino-N-[(1S,2R)-2-phenylcyclopropyl]hexanamide
CID 131862373
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
CID 147698647
tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
CID 118899202

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride (CID 118411668) is 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride is Cc1cccc(CNC(=O)C(N)CCCCN[C@@H]2C[C@H]2c2ccccc2)c1.Cl.Cl.
What is the InChIKey of 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride?
The InChIKey is TYHBQKFKWVVPFG-FLCZVBEXSA-N. The full InChI is InChI=1S/C23H31N3O.2ClH/c1-17-8-7-9-18(14-17)16-26-23(27)21(24)12-5-6-13-25-22-15-20(22)19-10-3-2-4-11-19;;/h2-4,7-11,14,20-22,25H,5-6,12-13,15-16,24H2,1H3,(H,26,27);2*1H/t20-,21?,22+;;/m0../s1.
What are the key properties of 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride?
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride has a molecular weight of 438.44 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride is sourced from PubChem (CID 118411668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).