2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide

C17H27BrN4O2 — CID 119430294

IUPAC2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide
SMILESCCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)NCCCNC
InChIInChI=1S/C17H27BrN4O2/c1-3-5-15(16(23)20-11-4-10-19-2)22-17(24)21-12-13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyWPFGVXVJRZWFKM-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.14
Rot. Bonds10

About 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide

2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide (PubChem CID 119430294) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide
PubChem CID119430294
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC Name2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide
SMILESCCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)NCCCNC
InChIInChI=1S/C17H27BrN4O2/c1-3-5-15(16(23)20-11-4-10-19-2)22-17(24)21-12-13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,20,23)(H2,21,22,24)
InChIKeyWPFGVXVJRZWFKM-UHFFFAOYSA-N
XLogP2.14
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
CID 119409965
2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
N-[1-(2-bromophenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55503659
4-methyl-N-[2-(methylamino)ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]pentanamide;hydrochloride
CID 119501003
2-[(4-bromophenyl)methylcarbamoylamino]-N-(2-tert-butyl-3H-benzimidazol-5-yl)pentanamide
CID 166391911
1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
CID 75382274
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24606174
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24678029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide?
The IUPAC name of 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide (CID 119430294) is 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide?
The canonical SMILES for 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide is CCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)NCCCNC.
What is the InChIKey of 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide?
The InChIKey is WPFGVXVJRZWFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-3-5-15(16(23)20-11-4-10-19-2)22-17(24)21-12-13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,20,23)(H2,21,22,24).
What are the key properties of 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide?
2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide has a molecular weight of 399.33 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide is sourced from PubChem (CID 119430294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).