[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate

C21H26ClN3O3 — CID 140526670

IUPAC[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-14-15(2)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)/t15-/m1/s1
InChIKeyQETUEOMRFUTIDX-OAHLLOKOSA-N
MW403.91 g/mol
LogP4.39
Rot. Bonds8

About [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate

[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate (PubChem CID 140526670) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate
PubChem CID140526670
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-14-15(2)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)/t15-/m1/s1
InChIKeyQETUEOMRFUTIDX-OAHLLOKOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate?
The IUPAC name of [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate (CID 140526670) is [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate?
The canonical SMILES for [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1.
What is the InChIKey of [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate?
The InChIKey is QETUEOMRFUTIDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-17-9-11-19(12-10-17)24-21(27)28-14-15(2)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)/t15-/m1/s1.
What are the key properties of [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate?
[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] 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 [(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propyl] N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 140526670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).