[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

C14H17ClN2O4 — CID 104784729

IUPAC[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-21-13-8-11(2-3-12(13)17(19)20)14(18)16-6-4-10(9-15)5-7-16/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXWEQPEMLKSYEJR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.69
Rot. Bonds4

About [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 104784729) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID104784729
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-21-13-8-11(2-3-12(13)17(19)20)14(18)16-6-4-10(9-15)5-7-16/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXWEQPEMLKSYEJR-UHFFFAOYSA-N
XLogP2.69
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone 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

(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 104784729) is [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCC(CCl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is XWEQPEMLKSYEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-13-8-11(2-3-12(13)17(19)20)14(18)16-6-4-10(9-15)5-7-16/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 104784729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).