[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone

C25H35N3O2 — CID 11189054

IUPAC[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)Oc1ccccc1N(C)CCNCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H35N3O2/c1-20(2)30-24-13-6-5-12-23(24)27(3)17-14-26-19-21-10-9-11-22(18-21)25(29)28-15-7-4-8-16-28/h5-6,9-13,18,20,26H,4,7-8,14-17,19H2,1-3H3
InChIKeyTXJYPTCMTTYWEH-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.33
Rot. Bonds9

About [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 11189054) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID11189054
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)Oc1ccccc1N(C)CCNCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H35N3O2/c1-20(2)30-24-13-6-5-12-23(24)27(3)17-14-26-19-21-10-9-11-22(18-21)25(29)28-15-7-4-8-16-28/h5-6,9-13,18,20,26H,4,7-8,14-17,19H2,1-3H3
InChIKeyTXJYPTCMTTYWEH-UHFFFAOYSA-N
XLogP4.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
[3-[[methyl-[2-(N-methylanilino)ethyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 136524367
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
2-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119913340
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111684717
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 55961993
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
1-[3-[[[butyl(methyl)sulfamoyl]amino]methyl]benzoyl]pyrrolidine
CID 47064925
piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone
CID 123977791

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone (CID 11189054) is [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone is CC(C)Oc1ccccc1N(C)CCNCc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is TXJYPTCMTTYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-20(2)30-24-13-6-5-12-23(24)27(3)17-14-26-19-21-10-9-11-22(18-21)25(29)28-15-7-4-8-16-28/h5-6,9-13,18,20,26H,4,7-8,14-17,19H2,1-3H3.
What are the key properties of [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 409.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11189054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).