3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride

C21H31Cl2N3O — CID 119954189

IUPAC3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(CCNC(=O)CC(N)c1ccccc1)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-17(24(2)16-18-9-5-3-6-10-18)13-14-23-21(25)15-20(22)19-11-7-4-8-12-19;;/h3-12,17,20H,13-16,22H2,1-2H3,(H,23,25);2*1H
InChIKeyGIGYNZGQVRVBIZ-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.95
Rot. Bonds9

About 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride

3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119954189) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119954189
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(CCNC(=O)CC(N)c1ccccc1)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-17(24(2)16-18-9-5-3-6-10-18)13-14-23-21(25)15-20(22)19-11-7-4-8-12-19;;/h3-12,17,20H,13-16,22H2,1-2H3,(H,23,25);2*1H
InChIKeyGIGYNZGQVRVBIZ-UHFFFAOYSA-N
XLogP3.95
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175021170
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1-amino-N-[3-[benzyl(methyl)amino]butyl]cyclohexane-1-carboxamide
CID 119899255
3-amino-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-phenylpropanamide;hydrochloride
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3-amino-N-[4-(diethylamino)butyl]-3-phenylpropanamide
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CID 63568867
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3-amino-3-phenyl-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 119948730

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride (CID 119954189) is 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride is CC(CCNC(=O)CC(N)c1ccccc1)N(C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is GIGYNZGQVRVBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.2ClH/c1-17(24(2)16-18-9-5-3-6-10-18)13-14-23-21(25)15-20(22)19-11-7-4-8-12-19;;/h3-12,17,20H,13-16,22H2,1-2H3,(H,23,25);2*1H.
What are the key properties of 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride?
3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 412.41 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119954189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).