N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate

C16H32N2O2S — CID 142909233

IUPACN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC.O.O
InChIInChI=1S/C14H22N2S.C2H6.2H2O/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2;;/h3-5,12-13,15H,1-2,6-11H2;1-2H3;2*1H2/b14-5+;;;
InChIKeyJZCIWHWSTFGCKT-JJTBOVLSSA-N
MW316.51 g/mol
LogP2.48
Rot. Bonds6

About N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate

N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate (PubChem CID 142909233) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate
PubChem CID142909233
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC.O.O
InChIInChI=1S/C14H22N2S.C2H6.2H2O/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2;;/h3-5,12-13,15H,1-2,6-11H2;1-2H3;2*1H2/b14-5+;;;
InChIKeyJZCIWHWSTFGCKT-JJTBOVLSSA-N
XLogP2.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate with MolForge

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Related Compounds

N-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfanyl-N-ethylpiperidin-4-amine
CID 143457350
N-[2-[(2Z)-2-ethenylpenta-2,4-dienyl]oxiran-2-yl]-N-ethylpiperidin-4-amine
CID 142910607
[(2E)-2-ethenylpenta-2,4-dienyl] N-methyl-N-piperidin-4-ylcarbamate
CID 143271982
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 143493874
N-hexa-1,3,5-trien-3-ylpiperidine-4-carboxamide
CID 123538587
N-cyclopropyl-N-methylpiperidin-4-amine;dihydrochloride
CID 53408558
(2E)-N-(1-piperidin-4-ylethenyl)penta-2,4-dien-2-amine
CID 142139228
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834
ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 172616518
ethane;4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]piperidine
CID 142942953
4-methyl-4-penta-2,4-dien-2-ylpiperidine
CID 123383540
N-ethyl-N-piperidin-4-ylpent-4-enamide
CID 62679497

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate?
The IUPAC name of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate (CID 142909233) is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate.
What is the SMILES notation for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate?
The canonical SMILES for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate is C=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.CC.O.O.
What is the InChIKey of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate?
The InChIKey is JZCIWHWSTFGCKT-JJTBOVLSSA-N. The full InChI is InChI=1S/C14H22N2S.C2H6.2H2O/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13;1-2;;/h3-5,12-13,15H,1-2,6-11H2;1-2H3;2*1H2/b14-5+;;;.
What are the key properties of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate?
N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate has a molecular weight of 316.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine;ethane;dihydrate is sourced from PubChem (CID 142909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).