1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate

C21H26ClN3O3 — CID 140526673

IUPAC1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(C)CN(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-15(2)14-25(16(3)26)23-13-18-7-5-6-8-20(18)22/h5-12,15,23H,4,13-14H2,1-3H3,(H,24,27)
InChIKeyJVGFFZWKIWPTSF-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.39
Rot. Bonds8

About 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate

1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate (PubChem CID 140526673) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
PubChem CID140526673
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(C)CN(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-15(2)14-25(16(3)26)23-13-18-7-5-6-8-20(18)22/h5-12,15,23H,4,13-14H2,1-3H3,(H,24,27)
InChIKeyJVGFFZWKIWPTSF-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate 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

1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 59778593
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl N-(4-ethylphenyl)carbamate
CID 59778513
[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
CID 91802738
N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
CID 87760523
2-N-[(2-chlorophenyl)methyl]-6-N-(4-ethylphenyl)pyridine-2,6-dicarboxamide
CID 109097909
N-[(2-chlorophenyl)methyl]-2-(4-ethylanilino)acetamide
CID 108998040
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
4-[(2-chlorophenyl)methylamino]-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109211739
1-(4-ethylphenyl)-3-methylurea
CID 54250791
propan-2-yl 4-[(2-chlorophenyl)methylamino]benzoate
CID 43231429
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151

Frequently Asked Questions

What is the IUPAC name of 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate?
The IUPAC name of 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate (CID 140526673) is 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC(C)CN(NCc2ccccc2Cl)C(C)=O)cc1.
What is the InChIKey of 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate?
The InChIKey is JVGFFZWKIWPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-15(2)14-25(16(3)26)23-13-18-7-5-6-8-20(18)22/h5-12,15,23H,4,13-14H2,1-3H3,(H,24,27).
What are the key properties of 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate?
1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate has a molecular weight of 403.91 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 140526673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).