N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide

C13H18ClNO2 — CID 63393651

IUPACN-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(C(=O)N(CCCl)C(C)C)c1
InChIInChI=1S/C13H18ClNO2/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)17-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyVTTORZFZCYTYRB-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.78
Rot. Bonds5

About N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide

N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide (PubChem CID 63393651) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
PubChem CID63393651
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC NameN-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(C(=O)N(CCCl)C(C)C)c1
InChIInChI=1S/C13H18ClNO2/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)17-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyVTTORZFZCYTYRB-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
N-(3-chloropropyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 63390738
N-(3-chloropropyl)-3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 63390814
N-(2-chloroethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 63394157
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
CID 63398302
N-(3-chloropropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 63390608
N-(2-chloroethyl)-N-cyclopropyl-3-methoxybenzamide
CID 63394478
methyl 2-[[3-(difluoromethoxy)benzoyl]-propan-2-ylamino]acetate
CID 60767021
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
N,N-dihydroxy-3-methoxybenzamide
CID 91426750

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide (CID 63393651) is N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide is COc1cccc(C(=O)N(CCCl)C(C)C)c1.
What is the InChIKey of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide?
The InChIKey is VTTORZFZCYTYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)17-3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide has a molecular weight of 255.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 63393651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).