N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide

C14H21N3O2 — CID 76932782

IUPACN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
SMILESCCCCC(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O2/c1-3-4-8-13(18)17(2)10-11-6-5-7-12(9-11)14(15)16-19/h5-7,9,19H,3-4,8,10H2,1-2H3,(H2,15,16)
InChIKeySBRNDLBXGBFNRG-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.93
Rot. Bonds6

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide (PubChem CID 76932782) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide.

Molecular Properties

Compound NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
PubChem CID76932782
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
SMILESCCCCC(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O2/c1-3-4-8-13(18)17(2)10-11-6-5-7-12(9-11)14(15)16-19/h5-7,9,19H,3-4,8,10H2,1-2H3,(H2,15,16)
InChIKeySBRNDLBXGBFNRG-UHFFFAOYSA-N
XLogP1.93
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.93
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-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
CID 114822675
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide (CID 76932782) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide is CCCCC(=O)N(C)Cc1cccc(C(N)=NO)c1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide?
The InChIKey is SBRNDLBXGBFNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-4-8-13(18)17(2)10-11-6-5-7-12(9-11)14(15)16-19/h5-7,9,19H,3-4,8,10H2,1-2H3,(H2,15,16).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide has a molecular weight of 263.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide is sourced from PubChem (CID 76932782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).