4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide

C25H33ClN2O2 — CID 57138521

IUPAC4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCC(c1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)N(C)CCO
InChIInChI=1S/C25H33ClN2O2/c1-18(27(2)16-17-29)19-4-6-20(7-5-19)21-10-14-24(15-11-21)28(3)25(30)22-8-12-23(26)13-9-22/h4-9,12-13,18,21,24,29H,10-11,14-17H2,1-3H3
InChIKeyAYYZDRWZGQULJP-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.12
Rot. Bonds7

About 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide

4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide (PubChem CID 57138521) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide
PubChem CID57138521
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCC(c1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)N(C)CCO
InChIInChI=1S/C25H33ClN2O2/c1-18(27(2)16-17-29)19-4-6-20(7-5-19)21-10-14-24(15-11-21)28(3)25(30)22-8-12-23(26)13-9-22/h4-9,12-13,18,21,24,29H,10-11,14-17H2,1-3H3
InChIKeyAYYZDRWZGQULJP-UHFFFAOYSA-N
XLogP5.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide (CID 57138521) is 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide is CC(c1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)N(C)CCO.
What is the InChIKey of 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide?
The InChIKey is AYYZDRWZGQULJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-18(27(2)16-17-29)19-4-6-20(7-5-19)21-10-14-24(15-11-21)28(3)25(30)22-8-12-23(26)13-9-22/h4-9,12-13,18,21,24,29H,10-11,14-17H2,1-3H3.
What are the key properties of 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide?
4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide has a molecular weight of 429.00 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 57138521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).