[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate

C15H21ClN2O4 — CID 54450752

IUPAC[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(NC(=O)OC(C)CCl)c1
InChIInChI=1S/C15H21ClN2O4/c1-4-18(5-2)15(20)22-13-8-6-7-12(9-13)17-14(19)21-11(3)10-16/h6-9,11H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyWUUNIBIEBFJFOI-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.70
Rot. Bonds6

About [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate

[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate (PubChem CID 54450752) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
PubChem CID54450752
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(NC(=O)OC(C)CCl)c1
InChIInChI=1S/C15H21ClN2O4/c1-4-18(5-2)15(20)22-13-8-6-7-12(9-13)17-14(19)21-11(3)10-16/h6-9,11H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyWUUNIBIEBFJFOI-UHFFFAOYSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.70
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-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
CID 54062729
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
N,N-diethyl-2-(3-methoxyanilino)propanamide
CID 43112833
[3-(propan-2-yloxycarbonylamino)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 154118331
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
butan-2-yl N-(3-aminophenyl)carbamate
CID 60904542
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
[4-[[3-(phenylcarbamoyl)phenyl]carbamoyl]phenyl] N,N-diethylcarbamate
CID 155545014
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
pentan-2-yl N-(3-aminophenyl)carbamate
CID 102982916

Frequently Asked Questions

What is the IUPAC name of [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate?
The IUPAC name of [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate (CID 54450752) is [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate?
The canonical SMILES for [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1cccc(NC(=O)OC(C)CCl)c1.
What is the InChIKey of [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate?
The InChIKey is WUUNIBIEBFJFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-4-18(5-2)15(20)22-13-8-6-7-12(9-13)17-14(19)21-11(3)10-16/h6-9,11H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate?
[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate has a molecular weight of 328.80 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 54450752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).