(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone

C21H27N3O2 — CID 54434751

IUPAC(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OCCCC3CCCNC3)c2)cc1N
InChIInChI=1S/C21H27N3O2/c22-19-9-8-17(13-20(19)23)21(25)16-6-1-7-18(12-16)26-11-3-5-15-4-2-10-24-14-15/h1,6-9,12-13,15,24H,2-5,10-11,14,22-23H2
InChIKeyWJYKYJRVKONHSJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.24
Rot. Bonds7

About (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone

(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone (PubChem CID 54434751) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone
PubChem CID54434751
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OCCCC3CCCNC3)c2)cc1N
InChIInChI=1S/C21H27N3O2/c22-19-9-8-17(13-20(19)23)21(25)16-6-1-7-18(12-16)26-11-3-5-15-4-2-10-24-14-15/h1,6-9,12-13,15,24H,2-5,10-11,14,22-23H2
InChIKeyWJYKYJRVKONHSJ-UHFFFAOYSA-N
XLogP3.24
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-piperidin-3-ylpropoxy)phenyl] acetate
CID 67740923
N-cyclobutyl-6-(3-piperidin-3-ylpropoxy)naphthalene-2-carboxamide
CID 69489101
3-[3-oxo-3-(piperidin-3-ylmethylamino)propoxy]benzamide
CID 119464575
3-[2-(3-chlorophenoxy)ethyl]piperidine
CID 22309129
(3R)-3-[2-(3-ethoxyphenoxy)ethyl]piperidine
CID 86321619
(3,4-diaminophenyl)-[3-(2-morpholin-2-ylpropoxy)phenyl]methanone
CID 21451424
(4-methylpiperazin-1-yl)-[6-(3-piperidin-3-ylpropoxy)naphthalen-2-yl]methanone
CID 69490917
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
(3R)-3-[2-(3-tert-butylphenoxy)ethyl]piperidine
CID 86321202
(3R)-3-[2-(3-propan-2-ylphenoxy)ethyl]piperidine
CID 86321208
[3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-piperidin-3-ylpropoxy)naphthalen-2-yl]methanone
CID 69490968

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone (CID 54434751) is (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone is Nc1ccc(C(=O)c2cccc(OCCCC3CCCNC3)c2)cc1N.
What is the InChIKey of (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone?
The InChIKey is WJYKYJRVKONHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-19-9-8-17(13-20(19)23)21(25)16-6-1-7-18(12-16)26-11-3-5-15-4-2-10-24-14-15/h1,6-9,12-13,15,24H,2-5,10-11,14,22-23H2.
What are the key properties of (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone?
(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 54434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).