N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide

C15H20ClNO3 — CID 107728945

IUPACN-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCCC1
InChIInChI=1S/C15H20ClNO3/c16-8-9-17(12-4-2-1-3-5-12)15(20)11-6-7-13(18)14(19)10-11/h6-7,10,12,18-19H,1-5,8-9H2
InChIKeyZNXVHGZMHISKLH-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.11
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide

N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide (PubChem CID 107728945) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide
PubChem CID107728945
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCCC1
InChIInChI=1S/C15H20ClNO3/c16-8-9-17(12-4-2-1-3-5-12)15(20)11-6-7-13(18)14(19)10-11/h6-7,10,12,18-19H,1-5,8-9H2
InChIKeyZNXVHGZMHISKLH-UHFFFAOYSA-N
XLogP3.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107728944
N-(3-aminopropyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107727819
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
4-bromo-N-cyclohexyl-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 103956472
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
4-chloro-N-(2-chloroethyl)-N-cyclohexyl-2-hydroxybenzamide
CID 63391333
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
2-[(3-chloro-4-hydroxybenzoyl)-cyclopentylamino]acetic acid
CID 60826765
N-(2-chloroethyl)-N-cyclohexyl-6-methylpyridine-3-carboxamide
CID 63391189
N-(2-chloroethyl)-N-cyclohexylpyrimidine-5-carboxamide
CID 102922692

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide (CID 107728945) is N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide is O=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide?
The InChIKey is ZNXVHGZMHISKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c16-8-9-17(12-4-2-1-3-5-12)15(20)11-6-7-13(18)14(19)10-11/h6-7,10,12,18-19H,1-5,8-9H2.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide?
N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide has a molecular weight of 297.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).