N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide

C17H26ClNO2 — CID 63398302

IUPACN-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C17H26ClNO2/c1-5-15(6-2)19(11-10-18)17(20)14-8-7-9-16(12-14)21-13(3)4/h7-9,12-13,15H,5-6,10-11H2,1-4H3
InChIKeyCPAJZJGSCPLGEG-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.34
Rot. Bonds8

About N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide

N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide (PubChem CID 63398302) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
PubChem CID63398302
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C17H26ClNO2/c1-5-15(6-2)19(11-10-18)17(20)14-8-7-9-16(12-14)21-13(3)4/h7-9,12-13,15H,5-6,10-11H2,1-4H3
InChIKeyCPAJZJGSCPLGEG-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloropropyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 63390738
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 63393651
N-(2-hydroxyethyl)-N-pentan-3-yl-3-propoxybenzamide
CID 62920536
N-(3-chloropropyl)-3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 63390814
N-(2-chloroethyl)-3-(difluoromethoxy)-N-ethylbenzamide
CID 63395540
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 77044882
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
N-(2-chloroethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 63394157
3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
CID 55188004

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide (CID 63398302) is N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide is CCC(CC)N(CCCl)C(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide?
The InChIKey is CPAJZJGSCPLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-5-15(6-2)19(11-10-18)17(20)14-8-7-9-16(12-14)21-13(3)4/h7-9,12-13,15H,5-6,10-11H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide?
N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide has a molecular weight of 311.85 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide is sourced from PubChem (CID 63398302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).