2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide

C18H18ClN3O — CID 9043636

IUPAC2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@@H](NCC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O/c1-13(15-3-2-4-16(19)11-15)21-12-18(23)22-17-7-5-14(6-8-17)9-10-20/h2-8,11,13,21H,9,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyBHOIHTNLPYSTHI-CYBMUJFWSA-N
MW327.82 g/mol
LogP3.70
Rot. Bonds6

About 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide

2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 9043636) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID9043636
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@@H](NCC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O/c1-13(15-3-2-4-16(19)11-15)21-12-18(23)22-17-7-5-14(6-8-17)9-10-20/h2-8,11,13,21H,9,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyBHOIHTNLPYSTHI-CYBMUJFWSA-N
XLogP3.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043932
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
CID 60694877
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9307739
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2,6-diethylphenyl)acetamide
CID 9330816
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 9307726
2-[1-(3-chlorophenyl)propylamino]-N-(4-cyanophenyl)acetamide
CID 112841761
N-(4-methylphenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367523
N-(4-chlorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336008
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307603
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307609

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide (CID 9043636) is 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide is C[C@@H](NCC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is BHOIHTNLPYSTHI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-13(15-3-2-4-16(19)11-15)21-12-18(23)22-17-7-5-14(6-8-17)9-10-20/h2-8,11,13,21H,9,12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 327.82 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 9043636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).