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

C20H23N3O4 — CID 23587361

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-27-19-6-5-17(12-18(19)23(25)26)20(24)22-9-7-15(8-10-22)16-4-2-3-14(11-16)13-21/h2-6,11-12,15H,7-10,13,21H2,1H3
InChIKeyGOLQFIZCQUPCTL-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.08
Rot. Bonds5

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

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 23587361) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID23587361
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-27-19-6-5-17(12-18(19)23(25)26)20(24)22-9-7-15(8-10-22)16-4-2-3-14(11-16)13-21/h2-6,11-12,15H,7-10,13,21H2,1H3
InChIKeyGOLQFIZCQUPCTL-UHFFFAOYSA-N
XLogP3.08
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.08
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'}

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 23587361) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is GOLQFIZCQUPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-19-6-5-17(12-18(19)23(25)26)20(24)22-9-7-15(8-10-22)16-4-2-3-14(11-16)13-21/h2-6,11-12,15H,7-10,13,21H2,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 23587361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).