N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide

C19H18BrN3O3 — CID 78886695

IUPACN-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O3/c1-23(19(26)13-6-7-13)16-5-3-2-4-15(16)18(25)22-21-17(24)12-8-10-14(20)11-9-12/h2-5,8-11,13H,6-7H2,1H3,(H,21,24)(H,22,25)
InChIKeyAEEFAFVBEQFIPI-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.90
Rot. Bonds4

About N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide

N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide (PubChem CID 78886695) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide
PubChem CID78886695
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC NameN-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O3/c1-23(19(26)13-6-7-13)16-5-3-2-4-15(16)18(25)22-21-17(24)12-8-10-14(20)11-9-12/h2-5,8-11,13H,6-7H2,1H3,(H,21,24)(H,22,25)
InChIKeyAEEFAFVBEQFIPI-UHFFFAOYSA-N
XLogP2.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]-2-[cyclopropanecarbonyl(methyl)amino]benzamide
CID 51959369
2-[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]propanoic acid
CID 119224969
N-(4-aminocyclohexyl)-2-[cyclopropanecarbonyl(methyl)amino]benzamide
CID 119478823
N-(3-acetamido-2-methylphenyl)-2-[cyclopropanecarbonyl(methyl)amino]benzamide
CID 86822897
N-methyl-N-(2-methylphenyl)cyclopropanecarboxamide
CID 64593225
2-[cyclopropanecarbonyl(methyl)amino]-N-(2-phenylbutyl)benzamide
CID 46494345
1-[2-(4-bromobenzoyl)benzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 47020581
N-[2-[4-(acetamidomethyl)piperidine-1-carbonyl]phenyl]-N-methylcyclopropanecarboxamide
CID 136578590
5-[[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110839
2-[[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119252709
2-[3-[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]phenyl]acetic acid
CID 119351711
ethyl 4-[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]piperidine-1-carboxylate
CID 46491359

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide (CID 78886695) is N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)c1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide?
The InChIKey is AEEFAFVBEQFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-23(19(26)13-6-7-13)16-5-3-2-4-15(16)18(25)22-21-17(24)12-8-10-14(20)11-9-12/h2-5,8-11,13H,6-7H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide?
N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide has a molecular weight of 416.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 78886695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).