N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide

C14H20BrN3O2 — CID 76925817

IUPACN-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)Cc1ccccc1Br)C(N)=NO
InChIInChI=1S/C14H20BrN3O2/c1-3-6-11(13(16)17-20)14(19)18(2)9-10-7-4-5-8-12(10)15/h4-5,7-8,11,20H,3,6,9H2,1-2H3,(H2,16,17)
InChIKeyJPFNMLGAYRJQGG-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.57
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide

N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide (PubChem CID 76925817) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
PubChem CID76925817
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)Cc1ccccc1Br)C(N)=NO
InChIInChI=1S/C14H20BrN3O2/c1-3-6-11(13(16)17-20)14(19)18(2)9-10-7-4-5-8-12(10)15/h4-5,7-8,11,20H,3,6,9H2,1-2H3,(H2,16,17)
InChIKeyJPFNMLGAYRJQGG-UHFFFAOYSA-N
XLogP2.57
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76925666
N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76926115
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76921020
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide
CID 77016021
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
N-(cyclopentylmethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-N-methylpentanamide
CID 63655155
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925463
N-[2-(dimethylamino)phenyl]-2-[(Z)-N'-hydroxycarbamimidoyl]pentanamide
CID 106760589
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide (CID 76925817) is N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide is CCCC(C(=O)N(C)Cc1ccccc1Br)C(N)=NO.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The InChIKey is JPFNMLGAYRJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-3-6-11(13(16)17-20)14(19)18(2)9-10-7-4-5-8-12(10)15/h4-5,7-8,11,20H,3,6,9H2,1-2H3,(H2,16,17).
What are the key properties of N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide has a molecular weight of 342.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide is sourced from PubChem (CID 76925817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).