2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride

C22H30Cl2FN3O — CID 118411559

IUPAC2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
SMILESCl.Cl.NC(CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN3O.2ClH/c23-18-10-6-7-16(13-18)15-26-22(27)20(24)11-4-5-12-25-21-14-19(21)17-8-2-1-3-9-17;;/h1-3,6-10,13,19-21,25H,4-5,11-12,14-15,24H2,(H,26,27);2*1H
InChIKeyBLVANAVJHVAUDO-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.93
Rot. Bonds10

About 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride

2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride (PubChem CID 118411559) has the molecular formula C22H30Cl2FN3O and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
PubChem CID118411559
Molecular FormulaC22H30Cl2FN3O
Molecular Weight442.41 g/mol
Exact Mass441.17
IUPAC Name2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
SMILESCl.Cl.NC(CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN3O.2ClH/c23-18-10-6-7-16(13-18)15-26-22(27)20(24)11-4-5-12-25-21-14-19(21)17-8-2-1-3-9-17;;/h1-3,6-10,13,19-21,25H,4-5,11-12,14-15,24H2,(H,26,27);2*1H
InChIKeyBLVANAVJHVAUDO-UHFFFAOYSA-N
XLogP3.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.93
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-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
CID 118411694
N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
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
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
5-[[(1R,2S)-2-phenylcyclopropyl]amino]pentanamide;hydrochloride
CID 67115781
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
CID 118411594
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
2-amino-N-[(1S,2R)-2-phenylcyclopropyl]hexanamide
CID 131862373

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride (CID 118411559) is 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride is Cl.Cl.NC(CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride?
The InChIKey is BLVANAVJHVAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O.2ClH/c23-18-10-6-7-16(13-18)15-26-22(27)20(24)11-4-5-12-25-21-14-19(21)17-8-2-1-3-9-17;;/h1-3,6-10,13,19-21,25H,4-5,11-12,14-15,24H2,(H,26,27);2*1H.
What are the key properties of 2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride?
2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride has a molecular weight of 442.41 g/mol, XLogP of 3.93, 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-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride is sourced from PubChem (CID 118411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).