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

C21H26ClN3O3 — CID 59778593

IUPAC1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(C)CN(C)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-16-9-11-18(12-10-16)24-21(27)28-15(2)14-25(3)20(26)23-13-17-7-5-6-8-19(17)22/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyZLCABYIHCICIOR-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.68
Rot. Bonds7

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

1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate (PubChem CID 59778593) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
PubChem CID59778593
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(C)CN(C)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-16-9-11-18(12-10-16)24-21(27)28-15(2)14-25(3)20(26)23-13-17-7-5-6-8-19(17)22/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyZLCABYIHCICIOR-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 140526673
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
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
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 52570254
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347
3-[(2-chlorophenyl)methyl]-1-ethyl-1-phenylurea
CID 108897659
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate?
The IUPAC name of 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate (CID 59778593) is 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC(C)CN(C)C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate?
The InChIKey is ZLCABYIHCICIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-16-9-11-18(12-10-16)24-21(27)28-15(2)14-25(3)20(26)23-13-17-7-5-6-8-19(17)22/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate?
1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate has a molecular weight of 403.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 59778593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).