[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate

C17H22ClN3O5 — CID 130196623

IUPAC[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(N)=O)CC2)c(Cl)cc1C=O
InChIInChI=1S/C17H22ClN3O5/c1-25-15-9-14(13(18)8-11(15)10-22)20-16(23)4-7-21-5-2-12(3-6-21)26-17(19)24/h8-10,12H,2-7H2,1H3,(H2,19,24)(H,20,23)
InChIKeyAHFYWKWSDJYGEA-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.05
Rot. Bonds7

About [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate

[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate (PubChem CID 130196623) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
PubChem CID130196623
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Name[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
SMILESCOc1cc(NC(=O)CCN2CCC(OC(N)=O)CC2)c(Cl)cc1C=O
InChIInChI=1S/C17H22ClN3O5/c1-25-15-9-14(13(18)8-11(15)10-22)20-16(23)4-7-21-5-2-12(3-6-21)26-17(19)24/h8-10,12H,2-7H2,1H3,(H2,19,24)(H,20,23)
InChIKeyAHFYWKWSDJYGEA-UHFFFAOYSA-N
XLogP2.05
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196513
N-(2-chloro-4-formyl-5-methoxyphenyl)propanamide
CID 87134854
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
CID 129054897
N-(2-amino-4-chlorophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43372578
tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 130269483
[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811022
[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
CID 154036763
N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
CID 129032574
N-(2-chlorophenyl)-3-[4-(2-ethoxyphenoxy)piperidin-1-yl]propanamide
CID 47532727
methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate
CID 66858884
N-(4-amino-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 16779280
[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184917

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate (CID 130196623) is [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate is COc1cc(NC(=O)CCN2CCC(OC(N)=O)CC2)c(Cl)cc1C=O.
What is the InChIKey of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate?
The InChIKey is AHFYWKWSDJYGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5/c1-25-15-9-14(13(18)8-11(15)10-22)20-16(23)4-7-21-5-2-12(3-6-21)26-17(19)24/h8-10,12H,2-7H2,1H3,(H2,19,24)(H,20,23).
What are the key properties of [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate?
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate has a molecular weight of 383.83 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 130196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).