3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

C23H29N5O3 — CID 50819907

IUPAC3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2C)c1
InChIInChI=1S/C23H29N5O3/c1-17-6-3-4-9-21(17)26-23(24-10-11-28-12-14-31-15-13-28)27-22(30)19-7-5-8-20(16-19)25-18(2)29/h3-9,16H,10-15H2,1-2H3,(H,25,29)(H2,24,26,27,30)
InChIKeyOAOXCZJBHNOYKU-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.48
Rot. Bonds6

About 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (PubChem CID 50819907) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
PubChem CID50819907
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2C)c1
InChIInChI=1S/C23H29N5O3/c1-17-6-3-4-9-21(17)26-23(24-10-11-28-12-14-31-15-13-28)27-22(30)19-7-5-8-20(16-19)25-18(2)29/h3-9,16H,10-15H2,1-2H3,(H,25,29)(H2,24,26,27,30)
InChIKeyOAOXCZJBHNOYKU-UHFFFAOYSA-N
XLogP2.48
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.48
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

N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820064
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819938
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
N-[N-(5-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-methylbenzamide
CID 50820093
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819390
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
N-[N-(4-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50819343
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (CID 50819907) is 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is CC(=O)Nc1cccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2C)c1.
What is the InChIKey of 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The InChIKey is OAOXCZJBHNOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17-6-3-4-9-21(17)26-23(24-10-11-28-12-14-31-15-13-28)27-22(30)19-7-5-8-20(16-19)25-18(2)29/h3-9,16H,10-15H2,1-2H3,(H,25,29)(H2,24,26,27,30).
What are the key properties of 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50819907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).