N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide

C18H21ClN2O — CID 122391188

IUPACN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyYKOOMRAFJFSHPY-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.62
Rot. Bonds7

About N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide

N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide (PubChem CID 122391188) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide
PubChem CID122391188
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC NameN-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
InChIKeyYKOOMRAFJFSHPY-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2131
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N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
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2-chloro-4-methyl-N-(3-phenylpropyl)benzamide
CID 2234904
(E)-N-benzyl-3-(3-chlorophenyl)prop-2-enamide
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N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 4879874
2-[(3-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
N-benzyl-3-(2-chlorophenyl)acrylamide
CID 5333112
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
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CID 15983560

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide?
The IUPAC name of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide (CID 122391188) is N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide is CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide?
The InChIKey is YKOOMRAFJFSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22).
What are the key properties of N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide?
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide has a molecular weight of 316.83 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide is sourced from PubChem (CID 122391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).