tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate

C16H23ClN2O3 — CID 46831746

IUPACtert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
SMILESCCN(CC)C(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-6-19(7-2)14(20)12-10-11(8-9-13(12)17)18-15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)
InChIKeyBEKQIFSZZGMOFA-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate

tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate (PubChem CID 46831746) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
PubChem CID46831746
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
SMILESCCN(CC)C(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-6-19(7-2)14(20)12-10-11(8-9-13(12)17)18-15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21)
InChIKeyBEKQIFSZZGMOFA-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
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tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
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[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
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2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
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methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
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tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
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CID 119712534
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CID 109468086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate (CID 46831746) is tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate is CCN(CC)C(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate?
The InChIKey is BEKQIFSZZGMOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-6-19(7-2)14(20)12-10-11(8-9-13(12)17)18-15(21)22-16(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate?
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 46831746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).