1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine

C21H27NO — CID 139384049

IUPAC1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine
SMILESC=C/C(=C\C)C1=C=C(OC2CCN(CC3CC3)CC2)C=CC=C1
InChIInChI=1S/C21H27NO/c1-3-18(4-2)19-7-5-6-8-21(15-19)23-20-11-13-22(14-12-20)16-17-9-10-17/h3-8,17,20H,1,9-14,16H2,2H3/b18-4+
InChIKeyRCVBCZZPRFMYOI-JJPRUIFNSA-N
MW309.45 g/mol
LogP4.54
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine

1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine (PubChem CID 139384049) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine
PubChem CID139384049
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine
SMILESC=C/C(=C\C)C1=C=C(OC2CCN(CC3CC3)CC2)C=CC=C1
InChIInChI=1S/C21H27NO/c1-3-18(4-2)19-7-5-6-8-21(15-19)23-20-11-13-22(14-12-20)16-17-9-10-17/h3-8,17,20H,1,9-14,16H2,2H3/b18-4+
InChIKeyRCVBCZZPRFMYOI-JJPRUIFNSA-N
XLogP4.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502498
1-Ethyl-4-(5-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502855
2-(3-Bicyclo[4.1.0]hepta-2,4-dienyl)-4-ethylmorpholine
CID 91399277
1-[(3Z,5Z)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyocta-3,5-dienyl]-4-[4-[(1E,3Z,5E)-5-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]piperidine
CID 122651439
8-ethyl-2-methyl-3,4-bis[(Z)-prop-1-enyl]-1-oxa-8-azaspiro[4.5]dec-3-ene
CID 130220142
4-(3-Methylcyclohexa-1,5-dien-1-yl)oxy-1-propan-2-ylpiperidine
CID 132108728
1-[3-(5-Cyclopropyloxycyclohepta-1,4,6-trien-1-yl)propyl]pyrrolidine
CID 134288520
1-Methyl-4-(7-methylcyclohepta-1,3,6-trien-1-yl)oxypiperidine
CID 139541228
ethane;1-[2-[(3Z)-6-methyl-5-methylidenehepta-1,3,6-trien-2-yl]oxyethyl]piperidine
CID 141825118
1-Methyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)oxypiperidine
CID 141992259
4-[(3Z)-5-(methoxymethyl)hexa-1,3,5-trien-2-yl]oxy-1-methylpiperidine
CID 142009440
ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene
CID 142087458

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine (CID 139384049) is 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine is C=C/C(=C\C)C1=C=C(OC2CCN(CC3CC3)CC2)C=CC=C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine?
The InChIKey is RCVBCZZPRFMYOI-JJPRUIFNSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-18(4-2)19-7-5-6-8-21(15-19)23-20-11-13-22(14-12-20)16-17-9-10-17/h3-8,17,20H,1,9-14,16H2,2H3/b18-4+.
What are the key properties of 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine?
1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine has a molecular weight of 309.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine is sourced from PubChem (CID 139384049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).