N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride

C25H31ClN2O3-2 — CID 159891871

IUPACN-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
SMILESCl.NCCc1ccccc1.O=C(CCc1ccccc1)NCc1ccccc1.[O-]C[O-]
InChIInChI=1S/C16H17NO.C8H11N.CH2O2.ClH/c18-16(12-11-14-7-3-1-4-8-14)17-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;2-1-3;/h1-10H,11-13H2,(H,17,18);1-5H,6-7,9H2;1H2;1H/q;;-2;
InChIKeyUKOYTQGQZQRHII-UHFFFAOYSA-N
MW442.99 g/mol
LogP2.21
Rot. Bonds7

About N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride

N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride (PubChem CID 159891871) has the molecular formula C25H31ClN2O3-2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
PubChem CID159891871
Molecular FormulaC25H31ClN2O3-2
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
SMILESCl.NCCc1ccccc1.O=C(CCc1ccccc1)NCc1ccccc1.[O-]C[O-]
InChIInChI=1S/C16H17NO.C8H11N.CH2O2.ClH/c18-16(12-11-14-7-3-1-4-8-14)17-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;2-1-3;/h1-10H,11-13H2,(H,17,18);1-5H,6-7,9H2;1H2;1H/q;;-2;
InChIKeyUKOYTQGQZQRHII-UHFFFAOYSA-N
XLogP2.21
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[[4-(2-aminoethyl)phenyl]methyl]-3-pyridin-2-ylpropanamide
CID 81485528
3-[(2-aminoacetyl)amino]-N-benzylpropanamide;hydrochloride
CID 119310950
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
4-amino-N-[2-(benzylamino)-2-oxoethyl]butanamide
CID 54881613
N-[[4-(2-aminoethyl)phenyl]methyl]-2-(2-hydroxyphenyl)acetamide
CID 80722829
N'-benzylbutanediamide
CID 4682951
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
3-[4-(benzylsulfamoyl)phenyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 126257588
N-benzyl-3-(2-hydroxyphenyl)propanamide
CID 3438013

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride?
The IUPAC name of N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride (CID 159891871) is N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride?
The canonical SMILES for N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride is Cl.NCCc1ccccc1.O=C(CCc1ccccc1)NCc1ccccc1.[O-]C[O-].
What is the InChIKey of N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride?
The InChIKey is UKOYTQGQZQRHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C8H11N.CH2O2.ClH/c18-16(12-11-14-7-3-1-4-8-14)17-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;2-1-3;/h1-10H,11-13H2,(H,17,18);1-5H,6-7,9H2;1H2;1H/q;;-2;.
What are the key properties of N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride?
N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride is sourced from PubChem (CID 159891871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).