N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide

C16H26N4O — CID 56801502

IUPACN-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
SMILESCCC(C)N/C(=N\C)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C16H26N4O/c1-4-13(2)20-16(17-3)19-12-8-11-18-15(21)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyGWYQHPNOXZJJTG-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.77
Rot. Bonds7

About N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide

N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide (PubChem CID 56801502) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
PubChem CID56801502
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
SMILESCCC(C)N/C(=N\C)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C16H26N4O/c1-4-13(2)20-16(17-3)19-12-8-11-18-15(21)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyGWYQHPNOXZJJTG-UHFFFAOYSA-N
XLogP1.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.77
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-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
4-N-butan-2-yl-1-N-pentylbenzene-1,4-dicarboxamide
CID 109044091
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110920595
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111326118
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide?
The IUPAC name of N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide (CID 56801502) is N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide.
What is the SMILES notation for N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide?
The canonical SMILES for N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide is CCC(C)N/C(=N\C)NCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide?
The InChIKey is GWYQHPNOXZJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-13(2)20-16(17-3)19-12-8-11-18-15(21)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide?
N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide has a molecular weight of 290.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide is sourced from PubChem (CID 56801502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).