benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate

C17H17ClN2O4 — CID 4935779

IUPACbenzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
SMILESCc1cc(OCC(=O)NNC(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-12-9-14(7-8-15(12)18)23-11-16(21)19-20-17(22)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyORNCDWHRSSGUFB-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.98
Rot. Bonds5

About benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate

benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate (PubChem CID 4935779) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
PubChem CID4935779
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Namebenzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
SMILESCc1cc(OCC(=O)NNC(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-12-9-14(7-8-15(12)18)23-11-16(21)19-20-17(22)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyORNCDWHRSSGUFB-UHFFFAOYSA-N
XLogP2.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.98
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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Related Compounds

2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803
1-benzyl-3-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]urea
CID 24559610
benzyl N-[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamate
CID 4935787
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 51492437
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965968
3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978949
bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid
CID 19169518

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate?
The IUPAC name of benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate (CID 4935779) is benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate?
The canonical SMILES for benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate is Cc1cc(OCC(=O)NNC(=O)OCc2ccccc2)ccc1Cl.
What is the InChIKey of benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate?
The InChIKey is ORNCDWHRSSGUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-12-9-14(7-8-15(12)18)23-11-16(21)19-20-17(22)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate?
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate has a molecular weight of 348.79 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate is sourced from PubChem (CID 4935779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).