N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C23H32N4O3 — CID 111200374

IUPACN-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H32N4O3/c1-6-16(2)27-22(28)19-10-7-17(8-11-19)14-25-23(24-3)26-15-18-9-12-20(29-4)21(13-18)30-5/h7-13,16H,6,14-15H2,1-5H3,(H,27,28)(H2,24,25,26)
InChIKeyIEATUKJNWBUFOM-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.10
Rot. Bonds9

About N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111200374) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111200374
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H32N4O3/c1-6-16(2)27-22(28)19-10-7-17(8-11-19)14-25-23(24-3)26-15-18-9-12-20(29-4)21(13-18)30-5/h7-13,16H,6,14-15H2,1-5H3,(H,27,28)(H2,24,25,26)
InChIKeyIEATUKJNWBUFOM-UHFFFAOYSA-N
XLogP3.10
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
CID 111225317
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
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-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111605828
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
N-butan-2-yl-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111589575
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-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111267103
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111200374) is N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1ccc(CN/C(=N\C)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is IEATUKJNWBUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-6-16(2)27-22(28)19-10-7-17(8-11-19)14-25-23(24-3)26-15-18-9-12-20(29-4)21(13-18)30-5/h7-13,16H,6,14-15H2,1-5H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111200374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).