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

C18H18BrN3O3 — CID 1011742

IUPACN-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19/h3-4,6-11H,2,5H2,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyJZDUXOQRHNZBIN-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.26
Rot. Bonds5

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

N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide (PubChem CID 1011742) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide
PubChem CID1011742
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC NameN-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19/h3-4,6-11H,2,5H2,1H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyJZDUXOQRHNZBIN-UHFFFAOYSA-N
XLogP3.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.26
H-Bond Donors ≤ 53
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-[4-[[(2-iodobenzoyl)amino]carbamoyl]phenyl]butanamide
CID 1011744
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
N-[4-[[(4-ethoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4948723
N-[4-[[(2-propoxybenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4948430
N-[4-[[(4-propoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4938631
N-[4-[[(3-chlorophenyl)carbamoylamino]carbamoyl]phenyl]butanamide
CID 4922849
2-bromo-N'-(4-heptoxybenzoyl)benzohydrazide
CID 4950819
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
2-bromo-N-[2-(butanoylamino)ethyl]benzamide
CID 108571199
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide (CID 1011742) is N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1.
What is the InChIKey of N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide?
The InChIKey is JZDUXOQRHNZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-2-5-16(23)20-13-10-8-12(9-11-13)17(24)21-22-18(25)14-6-3-4-7-15(14)19/h3-4,6-11H,2,5H2,1H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide?
N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide has a molecular weight of 404.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 1011742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).