N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide

C15H22ClNO3 — CID 114300830

IUPACN-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC(CCl)CC(C)C)c1
InChIInChI=1S/C15H22ClNO3/c1-10(2)7-11(9-16)17-15(18)13-8-12(19-3)5-6-14(13)20-4/h5-6,8,10-11H,7,9H2,1-4H3,(H,17,18)
InChIKeyRSZUGBGJFIRBKX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.09
Rot. Bonds7

About N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide

N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide (PubChem CID 114300830) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide
PubChem CID114300830
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC(CCl)CC(C)C)c1
InChIInChI=1S/C15H22ClNO3/c1-10(2)7-11(9-16)17-15(18)13-8-12(19-3)5-6-14(13)20-4/h5-6,8,10-11H,7,9H2,1-4H3,(H,17,18)
InChIKeyRSZUGBGJFIRBKX-UHFFFAOYSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113272537
N-(2-amino-4-methylpentyl)-2,5-dimethoxybenzamide
CID 107158831
N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxy-5-methylbenzamide
CID 61245771
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113344752
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzamide
CID 115412958

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide (CID 114300830) is N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NC(CCl)CC(C)C)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide?
The InChIKey is RSZUGBGJFIRBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-10(2)7-11(9-16)17-15(18)13-8-12(19-3)5-6-14(13)20-4/h5-6,8,10-11H,7,9H2,1-4H3,(H,17,18).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide?
N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide has a molecular weight of 299.80 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide is sourced from PubChem (CID 114300830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).