2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline

C15H21Cl2N3O3 — CID 133443142

IUPAC2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
SMILESCOCCN1CCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O3/c1-23-7-6-19-4-2-11(3-5-19)10-18-15-13(16)8-12(20(21)22)9-14(15)17/h8-9,11,18H,2-7,10H2,1H3
InChIKeyZFCXBBVUHCWVAZ-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.67
Rot. Bonds7

About 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline

2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline (PubChem CID 133443142) has the molecular formula C15H21Cl2N3O3 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
PubChem CID133443142
Molecular FormulaC15H21Cl2N3O3
Molecular Weight362.26 g/mol
Exact Mass361.10
IUPAC Name2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
SMILESCOCCN1CCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O3/c1-23-7-6-19-4-2-11(3-5-19)10-18-15-13(16)8-12(20(21)22)9-14(15)17/h8-9,11,18H,2-7,10H2,1H3
InChIKeyZFCXBBVUHCWVAZ-UHFFFAOYSA-N
XLogP3.67
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Morpholine, 4-(2-chloro-4-nitrophenyl)-
CID 108711
(2-Chloro-4-nitrophenyl)(3-morpholin-4-ylpropyl)amine
CID 2870846
1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
CID 2771392
2-chloro-N-(2-methyl-2-morpholin-4-ylpropyl)-4-nitroaniline
CID 4780687
1-(2-Chloro-4-nitrophenyl)-3,5-dimethylpiperazine
CID 608106
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2892966
N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 17384297
4-(3-Chloro-4-nitrophenyl)morpholine
CID 5029614
2-(2-Chloro-4-nitroanilino)ethanol
CID 2829582
2-chloro-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60730591
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline
CID 103081377
2,6-dichloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline
CID 103081487

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline (CID 133443142) is 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline is COCCN1CCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline?
The InChIKey is ZFCXBBVUHCWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O3/c1-23-7-6-19-4-2-11(3-5-19)10-18-15-13(16)8-12(20(21)22)9-14(15)17/h8-9,11,18H,2-7,10H2,1H3.
What are the key properties of 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline?
2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline has a molecular weight of 362.26 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 133443142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).