N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C15H22BrN3O2 — CID 76921020

IUPACN-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)Cc1ccccc1Br)C(N)=NO
InChIInChI=1S/C15H22BrN3O2/c1-4-15(5-2,13(17)18-21)14(20)19(3)10-11-8-6-7-9-12(11)16/h6-9,21H,4-5,10H2,1-3H3,(H2,17,18)
InChIKeyVVEVDBOVEKAQNJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.96
Rot. Bonds6

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

N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 76921020) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID76921020
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)Cc1ccccc1Br)C(N)=NO
InChIInChI=1S/C15H22BrN3O2/c1-4-15(5-2,13(17)18-21)14(20)19(3)10-11-8-6-7-9-12(11)16/h6-9,21H,4-5,10H2,1-3H3,(H2,17,18)
InChIKeyVVEVDBOVEKAQNJ-UHFFFAOYSA-N
XLogP2.96
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.96
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-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide
CID 76920402
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062969
N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76925817
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271
2-amino-N-[(2-bromophenyl)methyl]-N-methylbenzamide
CID 55028935
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 76921020) is N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(CC)(C(=O)N(C)Cc1ccccc1Br)C(N)=NO.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is VVEVDBOVEKAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-4-15(5-2,13(17)18-21)14(20)19(3)10-11-8-6-7-9-12(11)16/h6-9,21H,4-5,10H2,1-3H3,(H2,17,18).
What are the key properties of N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 356.26 g/mol, XLogP of 2.96, 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-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is sourced from PubChem (CID 76921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).