1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine

C19H30N2OS — CID 71916016

IUPAC1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
SMILESCOCCCN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3
InChIKeyQHBRGGORJBHAAX-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine

1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine (PubChem CID 71916016) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
PubChem CID71916016
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
SMILESCOCCCN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3
InChIKeyQHBRGGORJBHAAX-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.11
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

3-ethylsulfanyl-N-[1-(1-phenylethyl)piperidin-4-yl]propanamide
CID 56791471
N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
CID 71916226
2-[4-(1,2,4,5-Tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
CID 71916262
1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
CID 75382665
N-propyl-3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propanamide
CID 75382879
2-(1,2,4,5-Tetrahydro-3-benzothiepin-5-ylamino)ethanol
CID 118740648
1-benzyl-N-(3-methoxypropyl)piperidin-4-amine
CID 2245150
N-(2-(trifluoromethyl)benzyl)-N-(3-methoxypropyl)piperidin-4-amine tartaric acid salt
CID 44411316
1-(3-fluorophenyl)-N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62643928
1-(2-fluorophenyl)-N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62644103
1-(4-fluorophenyl)-N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 62644274
[5-Fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methanamine
CID 64040549

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The IUPAC name of 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine (CID 71916016) is 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine.
What is the SMILES notation for 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The canonical SMILES for 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine is COCCCN1CCC(NC2CSCCc3ccccc32)CC1.
What is the InChIKey of 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The InChIKey is QHBRGGORJBHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine has a molecular weight of 334.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine is sourced from PubChem (CID 71916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).