N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide

C14H18Cl2N2O2 — CID 18630154

IUPACN-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
SMILESCC(C)(C)c1cc(NC(=O)CCl)ccc1NC(=O)CCl
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)10-6-9(17-12(19)7-15)4-5-11(10)18-13(20)8-16/h4-6H,7-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyMSGBMLAQOCWNJD-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.34
Rot. Bonds4

About N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide

N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide (PubChem CID 18630154) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
PubChem CID18630154
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC NameN-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
SMILESCC(C)(C)c1cc(NC(=O)CCl)ccc1NC(=O)CCl
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)10-6-9(17-12(19)7-15)4-5-11(10)18-13(20)8-16/h4-6H,7-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyMSGBMLAQOCWNJD-UHFFFAOYSA-N
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
2-chloro-N-[3-chloro-4-[(2-chloroacetyl)amino]phenyl]acetamide
CID 4608777
2-chloro-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]acetamide
CID 166428368
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
2-chloro-N-[3-(methanesulfonamido)-4-methylphenyl]acetamide
CID 166404140
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
2-chloro-N-[2-(1,1-difluoroethyl)phenyl]acetamide
CID 155580453
N-(2-tert-butyl-4-hydroxyphenyl)propanamide
CID 18630003
N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide
CID 108954633
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide (CID 18630154) is N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide is CC(C)(C)c1cc(NC(=O)CCl)ccc1NC(=O)CCl.
What is the InChIKey of N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide?
The InChIKey is MSGBMLAQOCWNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-14(2,3)10-6-9(17-12(19)7-15)4-5-11(10)18-13(20)8-16/h4-6H,7-8H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide?
N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide has a molecular weight of 317.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide is sourced from PubChem (CID 18630154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).