N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide

C17H28N4O — CID 111225317

IUPACN-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCN/C(=N\C)NCc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C17H28N4O/c1-5-11-19-17(18-4)20-12-14-7-9-15(10-8-14)16(22)21-13(3)6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyFUCVFEJZFXEWQI-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.29
Rot. Bonds7

About N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide

N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 111225317) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
PubChem CID111225317
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCN/C(=N\C)NCc1ccc(C(=O)NC(C)CC)cc1
InChIInChI=1S/C17H28N4O/c1-5-11-19-17(18-4)20-12-14-7-9-15(10-8-14)16(22)21-13(3)6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyFUCVFEJZFXEWQI-UHFFFAOYSA-N
XLogP2.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977787
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111005239
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
N-butan-2-yl-4-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111613427
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111200374
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111605828
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110968851
N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide (CID 111225317) is N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide is CCCN/C(=N\C)NCc1ccc(C(=O)NC(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is FUCVFEJZFXEWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-11-19-17(18-4)20-12-14-7-9-15(10-8-14)16(22)21-13(3)6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide?
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 304.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 111225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).