1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine

C19H31N3S — CID 75382665

IUPAC1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
SMILESCN(C)CCN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H31N3S/c1-21(2)12-13-22-10-7-17(8-11-22)20-19-15-23-14-9-16-5-3-4-6-18(16)19/h3-6,17,19-20H,7-15H2,1-2H3
InChIKeyXWRAOBMMCZWTNA-UHFFFAOYSA-N
MW333.54 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine

1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine (PubChem CID 75382665) has the molecular formula C19H31N3S and a molecular weight of 333.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
PubChem CID75382665
Molecular FormulaC19H31N3S
Molecular Weight333.54 g/mol
Exact Mass333.22
IUPAC Name1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
SMILESCN(C)CCN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H31N3S/c1-21(2)12-13-22-10-7-17(8-11-22)20-19-15-23-14-9-16-5-3-4-6-18(16)19/h3-6,17,19-20H,7-15H2,1-2H3
InChIKeyXWRAOBMMCZWTNA-UHFFFAOYSA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methylbenzyl)piperazine
CID 79212
3-Phenylthiomorpholine
CID 4685153
Sbb059554
CID 7577789
N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine
CID 46231971
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylazetidin-3-amine
CID 12489146
(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine
CID 178143503
(4aR,9aS)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine
CID 178143597
2-(2-Methylphenyl)-1,3-thiazinane--hydrogen chloride (1/1)
CID 3061417
1,2-Ethanediamine, N'-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N,N-dimethyl-, dihydrochloride, hemihydrate
CID 3088239
1-[(2-Methylphenyl)methyl]piperidin-4-amine
CID 12641834
N4-Benzyl-2-(methylthioethyl)piperazine
CID 24948382
1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
CID 71916016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine (CID 75382665) is 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine is CN(C)CCN1CCC(NC2CSCCc3ccccc32)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
The InChIKey is XWRAOBMMCZWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-21(2)12-13-22-10-7-17(8-11-22)20-19-15-23-14-9-16-5-3-4-6-18(16)19/h3-6,17,19-20H,7-15H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine?
1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine has a molecular weight of 333.54 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine is sourced from PubChem (CID 75382665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).