1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea

C19H20ClN5O3 — CID 135238920

IUPAC1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
SMILESN#Cc1ccc(CC(NC(=O)Nc2ccc(Cl)cc2)C(N)=NOCCO)cc1
InChIInChI=1S/C19H20ClN5O3/c20-15-5-7-16(8-6-15)23-19(27)24-17(18(22)25-28-10-9-26)11-13-1-3-14(12-21)4-2-13/h1-8,17,26H,9-11H2,(H2,22,25)(H2,23,24,27)
InChIKeyQVKZBUYQHSORTP-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.23
Rot. Bonds8

About 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea

1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 135238920) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
PubChem CID135238920
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
SMILESN#Cc1ccc(CC(NC(=O)Nc2ccc(Cl)cc2)C(N)=NOCCO)cc1
InChIInChI=1S/C19H20ClN5O3/c20-15-5-7-16(8-6-15)23-19(27)24-17(18(22)25-28-10-9-26)11-13-1-3-14(12-21)4-2-13/h1-8,17,26H,9-11H2,(H2,22,25)(H2,23,24,27)
InChIKeyQVKZBUYQHSORTP-UHFFFAOYSA-N
XLogP2.23
TPSA132.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973
1-(4-chlorophenyl)-3-[(1S)-2-(4-cyanophenyl)-1-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 135238959
N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135255243
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid
CID 150782904
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717
2-hydroxyethyl N-(4-cyanophenyl)carbamate
CID 79345947
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanimidamide
CID 172955925
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea (CID 135238920) is 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea is N#Cc1ccc(CC(NC(=O)Nc2ccc(Cl)cc2)C(N)=NOCCO)cc1.
What is the InChIKey of 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is QVKZBUYQHSORTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c20-15-5-7-16(8-6-15)23-19(27)24-17(18(22)25-28-10-9-26)11-13-1-3-14(12-21)4-2-13/h1-8,17,26H,9-11H2,(H2,22,25)(H2,23,24,27).
What are the key properties of 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea?
1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 401.85 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 135238920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).