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

C14H18ClNO3 — CID 107728944

IUPACN-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCC1
InChIInChI=1S/C14H18ClNO3/c15-7-8-16(11-3-1-2-4-11)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,17-18H,1-4,7-8H2
InChIKeySOSWSJINFPUEDW-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.72
Rot. Bonds4

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

N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide (PubChem CID 107728944) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
PubChem CID107728944
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC NameN-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCC1
InChIInChI=1S/C14H18ClNO3/c15-7-8-16(11-3-1-2-4-11)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,17-18H,1-4,7-8H2
InChIKeySOSWSJINFPUEDW-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.72
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-cyclohexyl-3,4-dihydroxybenzamide
CID 107728945
N-(3-aminopropyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107727819
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
2-[(3-chloro-4-hydroxybenzoyl)-cyclopentylamino]acetic acid
CID 60826765
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
4-bromo-N-cyclohexyl-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 103956472
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
CID 63391222
3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422
N-(2-chloroethyl)-N-cyclobutyl-3,5-dimethylbenzamide
CID 102872881

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide (CID 107728944) is N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide is O=C(c1ccc(O)c(O)c1)N(CCCl)C1CCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide?
The InChIKey is SOSWSJINFPUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-7-8-16(11-3-1-2-4-11)14(19)10-5-6-12(17)13(18)9-10/h5-6,9,11,17-18H,1-4,7-8H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide?
N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide has a molecular weight of 283.75 g/mol, XLogP of 2.72, 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-cyclopentyl-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).