[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate

C20H23ClN2O4 — CID 54062729

IUPAC[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
SMILESCC(C)OC(=O)Nc1cccc(OC(=O)N(CCCl)Cc2ccccc2)c1
InChIInChI=1S/C20H23ClN2O4/c1-15(2)26-19(24)22-17-9-6-10-18(13-17)27-20(25)23(12-11-21)14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,24)
InChIKeyMAWCRBYHRIJMBD-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.88
Rot. Bonds7

About [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate

[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate (PubChem CID 54062729) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
PubChem CID54062729
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
SMILESCC(C)OC(=O)Nc1cccc(OC(=O)N(CCCl)Cc2ccccc2)c1
InChIInChI=1S/C20H23ClN2O4/c1-15(2)26-19(24)22-17-9-6-10-18(13-17)27-20(25)23(12-11-21)14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,24)
InChIKeyMAWCRBYHRIJMBD-UHFFFAOYSA-N
XLogP4.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
CID 54450752
[3-(propan-2-yloxycarbonylamino)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 154118331
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
CID 54205965
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
2-[acetyl(benzyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113161287
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
2-phenyl-N-(3-propan-2-yloxyphenyl)acetamide
CID 6458056
[3-[[benzyl(propan-2-yl)carbamoyl]amino]phenyl] acetate
CID 108865087
N-benzyl-N-(2-chloroethyl)-2-propan-2-yloxyacetamide
CID 112603928
propan-2-yl N-[3-[(cyclopropylamino)methyl]phenyl]carbamate
CID 106911597
5-[benzyl(propan-2-yl)amino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109195478

Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate?
The IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate (CID 54062729) is [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate.
What is the SMILES notation for [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate?
The canonical SMILES for [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate is CC(C)OC(=O)Nc1cccc(OC(=O)N(CCCl)Cc2ccccc2)c1.
What is the InChIKey of [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate?
The InChIKey is MAWCRBYHRIJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-15(2)26-19(24)22-17-9-6-10-18(13-17)27-20(25)23(12-11-21)14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,24).
What are the key properties of [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate?
[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate has a molecular weight of 390.87 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate is sourced from PubChem (CID 54062729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).