1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone

C27H32ClNO2 — CID 57189493

IUPAC1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
SMILESC=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H32ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h3-10,12-13,23,25-26,30H,1-2,11,14-19H2
InChIKeyNHOXFVXNXQKPJO-UHFFFAOYSA-N
MW438.01 g/mol
LogP5.57
Rot. Bonds10

About 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone

1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone (PubChem CID 57189493) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
PubChem CID57189493
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Name1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
SMILESC=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H32ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h3-10,12-13,23,25-26,30H,1-2,11,14-19H2
InChIKeyNHOXFVXNXQKPJO-UHFFFAOYSA-N
XLogP5.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
trans-O-(4-chlorophenylacetyl)-4-(4-dimethylaminomethylphenyl)-cyclohexanol
CID 9886451
[4-[4-(Pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 18392788
[4-[4-(Diethylaminomethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843691
trans-O-(4-Chlorophenylacetyl)-4-(4-dimethylaminomethylphenyl)-cyclohexanol-hydrochloride
CID 21843695
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-chlorophenyl)propanoate
CID 21843706
[4-[4-[(Dipropylamino)methyl]phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843709
[4-[4-(Piperidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843712
[4-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 21843728
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
(4-Chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57002873

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone (CID 57189493) is 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone is C=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone?
The InChIKey is NHOXFVXNXQKPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO2/c1-3-15-29(16-4-2)19-21-5-9-22(10-6-21)23-11-14-26(30)25(18-23)27(31)17-20-7-12-24(28)13-8-20/h3-10,12-13,23,25-26,30H,1-2,11,14-19H2.
What are the key properties of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone?
1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone has a molecular weight of 438.01 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 57189493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).