N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide

C12H15N3O2 — CID 121007598

IUPACN-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
SMILESCC(=O)NC(=NCc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15N3O2/c1-9(16)14-12(15-10(2)17)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyMQEZTSBAHCSHSD-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.81
Rot. Bonds2

About N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide

N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide (PubChem CID 121007598) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide.

Molecular Properties

Compound NameN-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
PubChem CID121007598
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
SMILESCC(=O)NC(=NCc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15N3O2/c1-9(16)14-12(15-10(2)17)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyMQEZTSBAHCSHSD-UHFFFAOYSA-N
XLogP0.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.81
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'}

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Related Compounds

3-benzyliminobutanoic acid
CID 23175618
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
N-[N'-benzyl-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 155542579
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
N-(2-phenylethanethioyl)acetamide
CID 130016575
methyl 2-benzylimino-2-chloroacetate
CID 159056583
N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
CID 143534895
3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
N-(N'-methyl-N-phenylcarbamimidoyl)acetamide
CID 57075096
N-[(E)-1-phenylbut-2-en-2-yl]acetamide
CID 174681056
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560

Frequently Asked Questions

What is the IUPAC name of N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide?
The IUPAC name of N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide (CID 121007598) is N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide.
What is the SMILES notation for N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide?
The canonical SMILES for N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide is CC(=O)NC(=NCc1ccccc1)NC(C)=O.
What is the InChIKey of N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide?
The InChIKey is MQEZTSBAHCSHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(16)14-12(15-10(2)17)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide?
N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide has a molecular weight of 233.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide is sourced from PubChem (CID 121007598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).