2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone

C26H33N3O4 — CID 123649664

IUPAC2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NCC(=O)C4(OCO)CCC4)c3)CC2)c1
InChIInChI=1S/C26H33N3O4/c27-16-19-4-1-5-21(14-19)20-8-12-29(13-9-20)25(32)22-6-2-7-23(15-22)28-17-24(31)26(33-18-30)10-3-11-26/h1-2,4-7,14-15,20,28,30H,3,8-13,16-18,27H2
InChIKeyJODXNQVZKHSVOA-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.04
Rot. Bonds9

About 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone

2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone (PubChem CID 123649664) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
PubChem CID123649664
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NCC(=O)C4(OCO)CCC4)c3)CC2)c1
InChIInChI=1S/C26H33N3O4/c27-16-19-4-1-5-21(14-19)20-8-12-29(13-9-20)25(32)22-6-2-7-23(15-22)28-17-24(31)26(33-18-30)10-3-11-26/h1-2,4-7,14-15,20,28,30H,3,8-13,16-18,27H2
InChIKeyJODXNQVZKHSVOA-UHFFFAOYSA-N
XLogP3.04
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
1-[4-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115356
(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205
N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
CID 123858950
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride
CID 22266133

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone?
The IUPAC name of 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone (CID 123649664) is 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone.
What is the SMILES notation for 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone?
The canonical SMILES for 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone is NCc1cccc(C2CCN(C(=O)c3cccc(NCC(=O)C4(OCO)CCC4)c3)CC2)c1.
What is the InChIKey of 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone?
The InChIKey is JODXNQVZKHSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c27-16-19-4-1-5-21(14-19)20-8-12-29(13-9-20)25(32)22-6-2-7-23(15-22)28-17-24(31)26(33-18-30)10-3-11-26/h1-2,4-7,14-15,20,28,30H,3,8-13,16-18,27H2.
What are the key properties of 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone?
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone has a molecular weight of 451.57 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone is sourced from PubChem (CID 123649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).