benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate

C19H20ClNO3 — CID 104700936

IUPACbenzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(CCC(=O)CCl)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20ClNO3/c1-15-7-9-17(10-8-15)21(12-11-18(22)13-20)19(23)24-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyWQIQFSCWQGVZIS-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.34
Rot. Bonds7

About benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate

benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate (PubChem CID 104700936) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
PubChem CID104700936
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Namebenzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(CCC(=O)CCl)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20ClNO3/c1-15-7-9-17(10-8-15)21(12-11-18(22)13-20)19(23)24-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyWQIQFSCWQGVZIS-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl carbonochloridate;toluene
CID 86663382
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
benzyl 6-chloro-5-oxohexanoate
CID 170561744
2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
CID 18919523
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
CID 91479548

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate?
The IUPAC name of benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate (CID 104700936) is benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate.
What is the SMILES notation for benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate?
The canonical SMILES for benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate is Cc1ccc(N(CCC(=O)CCl)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate?
The InChIKey is WQIQFSCWQGVZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-15-7-9-17(10-8-15)21(12-11-18(22)13-20)19(23)24-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate?
benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate has a molecular weight of 345.83 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 104700936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).