N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C23H32N4O2 — CID 111338801

IUPACN-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2ccccc2OC)c1
InChIInChI=1S/C23H32N4O2/c1-5-17(2)27-22(28)20-11-8-9-18(15-20)16-26-23(24-3)25-14-13-19-10-6-7-12-21(19)29-4/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyUXJPGKVOJGHQBU-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.13
Rot. Bonds9

About N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111338801) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111338801
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2ccccc2OC)c1
InChIInChI=1S/C23H32N4O2/c1-5-17(2)27-22(28)20-11-8-9-18(15-20)16-26-23(24-3)25-14-13-19-10-6-7-12-21(19)29-4/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyUXJPGKVOJGHQBU-UHFFFAOYSA-N
XLogP3.13
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111340080
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340574
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389034

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111338801) is N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2ccccc2OC)c1.
What is the InChIKey of N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is UXJPGKVOJGHQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-17(2)27-22(28)20-11-8-9-18(15-20)16-26-23(24-3)25-14-13-19-10-6-7-12-21(19)29-4/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111338801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).