[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride

C19H16Cl2N4O2 — CID 70283922

IUPAC[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride
SMILESCl.N#Cc1ccc(CC(OC(=O)Nc2cccc(Cl)c2)c2cnc[nH]2)cc1
InChIInChI=1S/C19H15ClN4O2.ClH/c20-15-2-1-3-16(9-15)24-19(25)26-18(17-11-22-12-23-17)8-13-4-6-14(10-21)7-5-13;/h1-7,9,11-12,18H,8H2,(H,22,23)(H,24,25);1H
InChIKeyFHVPHDYDESVFIK-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.89
Rot. Bonds5

About [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride

[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride (PubChem CID 70283922) has the molecular formula C19H16Cl2N4O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride
PubChem CID70283922
Molecular FormulaC19H16Cl2N4O2
Molecular Weight403.27 g/mol
Exact Mass402.07
IUPAC Name[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride
SMILESCl.N#Cc1ccc(CC(OC(=O)Nc2cccc(Cl)c2)c2cnc[nH]2)cc1
InChIInChI=1S/C19H15ClN4O2.ClH/c20-15-2-1-3-16(9-15)24-19(25)26-18(17-11-22-12-23-17)8-13-4-6-14(10-21)7-5-13;/h1-7,9,11-12,18H,8H2,(H,22,23)(H,24,25);1H
InChIKeyFHVPHDYDESVFIK-UHFFFAOYSA-N
XLogP4.89
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
CID 67571124
benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate
CID 70188420
6-N-(3-chlorophenyl)-2-N-(4-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100845
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
CID 67360113
(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110837682
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
CID 67619389
5-(3-chloroanilino)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109199236
N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide
CID 68743582
2-[(5-cyano-2-pyridinyl)-methylamino]ethyl N-(3-chlorophenyl)carbamate
CID 2746224
(3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70179757
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
6-N-(3-chlorophenyl)-2-N-(3-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100844

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride?
The IUPAC name of [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride (CID 70283922) is [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride.
What is the SMILES notation for [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride?
The canonical SMILES for [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride is Cl.N#Cc1ccc(CC(OC(=O)Nc2cccc(Cl)c2)c2cnc[nH]2)cc1.
What is the InChIKey of [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride?
The InChIKey is FHVPHDYDESVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2.ClH/c20-15-2-1-3-16(9-15)24-19(25)26-18(17-11-22-12-23-17)8-13-4-6-14(10-21)7-5-13;/h1-7,9,11-12,18H,8H2,(H,22,23)(H,24,25);1H.
What are the key properties of [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride?
[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride has a molecular weight of 403.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride is sourced from PubChem (CID 70283922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).