5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide

C13H15ClN2O2 — CID 47402460

IUPAC5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C13H15ClN2O2/c1-9(7-15)8-16(2)13(17)11-6-10(14)4-5-12(11)18-3/h4-6,9H,8H2,1-3H3
InChIKeyVLKUUXRTLNTQQK-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.58
Rot. Bonds4

About 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide

5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide (PubChem CID 47402460) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
PubChem CID47402460
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C13H15ClN2O2/c1-9(7-15)8-16(2)13(17)11-6-10(14)4-5-12(11)18-3/h4-6,9H,8H2,1-3H3
InChIKeyVLKUUXRTLNTQQK-UHFFFAOYSA-N
XLogP2.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
N-(2-cyanopropyl)-2,4,5-trimethoxy-N-methylbenzamide
CID 47861546
N-(2-cyanopropyl)-2,6-dimethoxy-N-methylbenzamide
CID 54990731
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
N-(2-bromoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 80658337
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
N-(2-cyanopropyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 47402310
N-(2-cyanopropyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503366
4-chloro-N-(2-cyanopropyl)-N-methylpyridine-2-carboxamide
CID 61053221
N-(2-hydroxypropyl)-2-methoxy-N,5-dimethylbenzamide
CID 62334596
N-(2-amino-2-hydroxyiminoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 76928902
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide (CID 47402460) is 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide is COc1ccc(Cl)cc1C(=O)N(C)CC(C)C#N.
What is the InChIKey of 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide?
The InChIKey is VLKUUXRTLNTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(7-15)8-16(2)13(17)11-6-10(14)4-5-12(11)18-3/h4-6,9H,8H2,1-3H3.
What are the key properties of 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide?
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide has a molecular weight of 266.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 47402460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).