methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate

C18H25ClN4O4 — CID 133389042

IUPACmethyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)cc1Cl
InChIInChI=1S/C18H25ClN4O4/c1-20-5-3-4-13(12-20)21-6-8-22(9-7-21)16-11-15(19)14(18(24)27-2)10-17(16)23(25)26/h10-11,13H,3-9,12H2,1-2H3
InChIKeyDGFPSFPLHQWVHF-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate

methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate (PubChem CID 133389042) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
PubChem CID133389042
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Namemethyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)cc1Cl
InChIInChI=1S/C18H25ClN4O4/c1-20-5-3-4-13(12-20)21-6-8-22(9-7-21)16-11-15(19)14(18(24)27-2)10-17(16)23(25)26/h10-11,13H,3-9,12H2,1-2H3
InChIKeyDGFPSFPLHQWVHF-UHFFFAOYSA-N
XLogP2.25
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate 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

methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
CID 133315610
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate (CID 133389042) is methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate?
The InChIKey is DGFPSFPLHQWVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c1-20-5-3-4-13(12-20)21-6-8-22(9-7-21)16-11-15(19)14(18(24)27-2)10-17(16)23(25)26/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate?
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate has a molecular weight of 396.88 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 133389042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).