3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide

C13H17BrClN3O2 — CID 51126771

IUPAC3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClN3O2/c1-18(2)12(19)5-6-16-13(20)17-8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,20)
InChIKeySSJMCSXDEWOGRP-UHFFFAOYSA-N
MW362.66 g/mol
LogP2.38
Rot. Bonds5

About 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide

3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide (PubChem CID 51126771) has the molecular formula C13H17BrClN3O2 and a molecular weight of 362.66 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
PubChem CID51126771
Molecular FormulaC13H17BrClN3O2
Molecular Weight362.66 g/mol
Exact Mass361.02
IUPAC Name3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClN3O2/c1-18(2)12(19)5-6-16-13(20)17-8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,20)
InChIKeySSJMCSXDEWOGRP-UHFFFAOYSA-N
XLogP2.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide
CID 47447383
3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 51094514
N-[(4-bromo-2-chlorophenyl)methyl]acetamide
CID 47444975
2-[acetyl(methyl)amino]-N-[(4-bromo-2-chlorophenyl)methyl]acetamide
CID 47445030
N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide
CID 67239728
N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]acetamide
CID 118212260
3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide
CID 47086506
3-[(4-Bromo-2-chlorophenyl)methyl]-1-(2,2-difluoroethyl)-1-propylurea
CID 56249112
3-[1-(4-Bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea
CID 75865131
1-[(4-Bromo-2-chlorophenyl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 86850629
1-[(4-Bromo-2-chlorophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 116077761
3-[(4-Bromo-2-chlorophenyl)methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
CID 133609529

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide (CID 51126771) is 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNC(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is SSJMCSXDEWOGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O2/c1-18(2)12(19)5-6-16-13(20)17-8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,20).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 362.66 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 51126771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).