N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C24H34N4O4 — CID 111376120

IUPACN-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C24H34N4O4/c1-7-16(2)28-23(29)19-10-8-9-17(11-19)14-26-24(25-3)27-15-18-12-20(30-4)22(32-6)21(13-18)31-5/h8-13,16H,7,14-15H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyTZUCEGWPJVIRDN-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.11
Rot. Bonds10

About N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111376120) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111376120
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C24H34N4O4/c1-7-16(2)28-23(29)19-10-8-9-17(11-19)14-26-24(25-3)27-15-18-12-20(30-4)22(32-6)21(13-18)31-5/h8-13,16H,7,14-15H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyTZUCEGWPJVIRDN-UHFFFAOYSA-N
XLogP3.11
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
N-butan-2-yl-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111589575
N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111338801
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111200374
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111376120) is N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is TZUCEGWPJVIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-7-16(2)28-23(29)19-10-8-9-17(11-19)14-26-24(25-3)27-15-18-12-20(30-4)22(32-6)21(13-18)31-5/h8-13,16H,7,14-15H2,1-6H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111376120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).