3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide

C20H27N3OS — CID 120612729

IUPAC3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
SMILESNc1ccccc1CCC(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C20H27N3OS/c21-19-8-2-1-6-17(19)9-10-20(24)22-13-16-5-3-11-23(14-16)15-18-7-4-12-25-18/h1-2,4,6-8,12,16H,3,5,9-11,13-15,21H2,(H,22,24)
InChIKeyVYVNZLWKGHIGAH-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.29
Rot. Bonds7

About 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide

3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide (PubChem CID 120612729) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
PubChem CID120612729
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
SMILESNc1ccccc1CCC(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C20H27N3OS/c21-19-8-2-1-6-17(19)9-10-20(24)22-13-16-5-3-11-23(14-16)15-18-7-4-12-25-18/h1-2,4,6-8,12,16H,3,5,9-11,13-15,21H2,(H,22,24)
InChIKeyVYVNZLWKGHIGAH-UHFFFAOYSA-N
XLogP3.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215262
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 119865360
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
3-(2-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]propanamide
CID 60857376
2-propylsulfanyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 94819206
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
N-methyl-N-[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]ethyl]benzamide
CID 49214789
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215225
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
1-benzyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-3-carboxamide
CID 49214275

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide (CID 120612729) is 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide is Nc1ccccc1CCC(=O)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide?
The InChIKey is VYVNZLWKGHIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c21-19-8-2-1-6-17(19)9-10-20(24)22-13-16-5-3-11-23(14-16)15-18-7-4-12-25-18/h1-2,4,6-8,12,16H,3,5,9-11,13-15,21H2,(H,22,24).
What are the key properties of 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide?
3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide has a molecular weight of 357.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 120612729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).