N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide

C20H18ClN5O — CID 52524810

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide
SMILESCn1ccnc1[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O/c1-26-11-10-23-20(26)19(15-4-6-16(21)7-5-15)25-18(27)13-24-17-8-2-14(12-22)3-9-17/h2-11,19,24H,13H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyUHEBPFNGWCSHLC-IBGZPJMESA-N
MW379.85 g/mol
LogP3.26
Rot. Bonds6

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide (PubChem CID 52524810) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide
PubChem CID52524810
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide
SMILESCn1ccnc1[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O/c1-26-11-10-23-20(26)19(15-4-6-16(21)7-5-15)25-18(27)13-24-17-8-2-14(12-22)3-9-17/h2-11,19,24H,13H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyUHEBPFNGWCSHLC-IBGZPJMESA-N
XLogP3.26
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 134036404
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47079560
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
2-(4-cyanophenoxy)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 41023714
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 24612413
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25405660
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 24535478
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25358696
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide (CID 52524810) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide is Cn1ccnc1[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide?
The InChIKey is UHEBPFNGWCSHLC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-26-11-10-23-20(26)19(15-4-6-16(21)7-5-15)25-18(27)13-24-17-8-2-14(12-22)3-9-17/h2-11,19,24H,13H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide has a molecular weight of 379.85 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide is sourced from PubChem (CID 52524810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).