4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

C17H28N4O2 — CID 110977357

IUPAC4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCCC(C)C
InChIInChI=1S/C17H28N4O2/c1-13(2)9-10-20-17(18-3)21-12-11-19-16(22)14-5-7-15(23-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyGDKJIJDVFKIGGP-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.64
Rot. Bonds8

About 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide

4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 110977357) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID110977357
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCCC(C)C
InChIInChI=1S/C17H28N4O2/c1-13(2)9-10-20-17(18-3)21-12-11-19-16(22)14-5-7-15(23-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyGDKJIJDVFKIGGP-UHFFFAOYSA-N
XLogP1.64
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
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N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
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4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
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N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
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1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
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3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
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CID 111683761
4-methoxy-N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111705447
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide (CID 110977357) is 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCCC(C)C.
What is the InChIKey of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is GDKJIJDVFKIGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(2)9-10-20-17(18-3)21-12-11-19-16(22)14-5-7-15(23-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,19,22)(H2,18,20,21).
What are the key properties of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 320.44 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 110977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).