N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide

C17H17BrClN3O2 — CID 78874678

IUPACN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide
SMILESCc1ccc(NC(=O)NCCNC(=O)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H17BrClN3O2/c1-11-6-7-12(10-14(11)18)22-17(24)21-9-8-20-16(23)13-4-2-3-5-15(13)19/h2-7,10H,8-9H2,1H3,(H,20,23)(H2,21,22,24)
InChIKeyRMYULGDALHOHKO-UHFFFAOYSA-N
MW410.70 g/mol
LogP3.96
Rot. Bonds5

About N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide

N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide (PubChem CID 78874678) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide
PubChem CID78874678
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC NameN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide
SMILESCc1ccc(NC(=O)NCCNC(=O)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H17BrClN3O2/c1-11-6-7-12(10-14(11)18)22-17(24)21-9-8-20-16(23)13-4-2-3-5-15(13)19/h2-7,10H,8-9H2,1H3,(H,20,23)(H2,21,22,24)
InChIKeyRMYULGDALHOHKO-UHFFFAOYSA-N
XLogP3.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-chloro-2-methylbenzamide
CID 107096907
2-chloro-N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]benzamide
CID 7962908
2-chloro-N-[2-(3,4-dimethylanilino)-2-oxoethyl]benzamide
CID 18891735
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide
CID 78874679
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
5-bromo-2-chloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 55659264
1-(3-bromo-4-methylphenyl)-3-(3-chloro-4-fluorophenyl)urea
CID 108991868
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 112837810

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide (CID 78874678) is N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide is Cc1ccc(NC(=O)NCCNC(=O)c2ccccc2Cl)cc1Br.
What is the InChIKey of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide?
The InChIKey is RMYULGDALHOHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O2/c1-11-6-7-12(10-14(11)18)22-17(24)21-9-8-20-16(23)13-4-2-3-5-15(13)19/h2-7,10H,8-9H2,1H3,(H,20,23)(H2,21,22,24).
What are the key properties of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide?
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide has a molecular weight of 410.70 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 78874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).