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

C18H20BrN3O3 — CID 78874679

IUPACN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C18H20BrN3O3/c1-12-6-7-14(11-16(12)19)22-18(24)21-9-8-20-17(23)13-4-3-5-15(10-13)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyMITULTKKELOXHF-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.32
Rot. Bonds6

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

N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide (PubChem CID 78874679) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide
PubChem CID78874679
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC NameN-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNC(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C18H20BrN3O3/c1-12-6-7-14(11-16(12)19)22-18(24)21-9-8-20-17(23)13-4-3-5-15(10-13)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyMITULTKKELOXHF-UHFFFAOYSA-N
XLogP3.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
3-methoxy-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
CID 17226085
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
N-[2-[(3-acetylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 47049634
N-(3-bromo-4-methylphenyl)-3-propoxybenzamide
CID 63529162
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide
CID 78874678
N-[3-(4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226080
2-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9198492

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide (CID 78874679) is N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNC(=O)Nc2ccc(C)c(Br)c2)c1.
What is the InChIKey of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide?
The InChIKey is MITULTKKELOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-12-6-7-14(11-16(12)19)22-18(24)21-9-8-20-17(23)13-4-3-5-15(10-13)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)(H2,21,22,24).
What are the key properties of N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide?
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide has a molecular weight of 406.28 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 78874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).