1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone

C21H21ClN2O2 — CID 170513880

IUPAC1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
SMILES[C-]#[N+]c1ccc(OC2CCC(Nc3ccc(C(C)=O)cc3)CC2)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-14(25)15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)26-19-11-12-21(23-2)20(22)13-19/h3-6,11-13,17-18,24H,7-10H2,1H3
InChIKeyPEFPXOVBUUZSQT-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.90
Rot. Bonds5

About 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone

1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone (PubChem CID 170513880) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
PubChem CID170513880
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
SMILES[C-]#[N+]c1ccc(OC2CCC(Nc3ccc(C(C)=O)cc3)CC2)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-14(25)15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)26-19-11-12-21(23-2)20(22)13-19/h3-6,11-13,17-18,24H,7-10H2,1H3
InChIKeyPEFPXOVBUUZSQT-UHFFFAOYSA-N
XLogP5.90
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 167417174
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
1-[4-[(3-ethylcyclohexyl)amino]phenyl]ethanone
CID 114468269
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone (CID 170513880) is 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone is [C-]#[N+]c1ccc(OC2CCC(Nc3ccc(C(C)=O)cc3)CC2)cc1Cl.
What is the InChIKey of 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone?
The InChIKey is PEFPXOVBUUZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14(25)15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)26-19-11-12-21(23-2)20(22)13-19/h3-6,11-13,17-18,24H,7-10H2,1H3.
What are the key properties of 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone?
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone has a molecular weight of 368.86 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone is sourced from PubChem (CID 170513880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).