N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide

C24H30BrN3O4 — CID 17350925

IUPACN-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4/c1-4-5-6-22(29)26-19-10-7-17(8-11-19)23(30)27-28-24(31)20-15-18(25)9-12-21(20)32-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyUFKIGELQLYGVDP-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.08
Rot. Bonds10

About N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide

N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide (PubChem CID 17350925) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
PubChem CID17350925
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC NameN-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4/c1-4-5-6-22(29)26-19-10-7-17(8-11-19)23(30)27-28-24(31)20-15-18(25)9-12-21(20)32-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyUFKIGELQLYGVDP-UHFFFAOYSA-N
XLogP5.08
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
CID 17357411
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
4-[2-[5-bromo-2-(3-methylbutoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17350890
5-bromo-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
CID 17235080
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 17050985
N-[4-[[(2-propoxybenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4948430
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide (CID 17350925) is N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide?
The InChIKey is UFKIGELQLYGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-4-5-6-22(29)26-19-10-7-17(8-11-19)23(30)27-28-24(31)20-15-18(25)9-12-21(20)32-14-13-16(2)3/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide?
N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide has a molecular weight of 504.43 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 17350925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).