N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide

C16H26N4O — CID 111152016

IUPACN-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
SMILESCCCCN/C(=N\C)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C16H26N4O/c1-3-4-11-18-16(17-2)19-12-10-15(21)20-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKFODJIPBIAHVOS-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.66
Rot. Bonds8

About N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide

N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide (PubChem CID 111152016) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
PubChem CID111152016
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
SMILESCCCCN/C(=N\C)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C16H26N4O/c1-3-4-11-18-16(17-2)19-12-10-15(21)20-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKFODJIPBIAHVOS-UHFFFAOYSA-N
XLogP1.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 110965696
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
N-benzylundecanamide
CID 5078198
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide (CID 111152016) is N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide is CCCCN/C(=N\C)NCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The InChIKey is KFODJIPBIAHVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-4-11-18-16(17-2)19-12-10-15(21)20-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide?
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide has a molecular weight of 290.41 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 111152016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).