N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine

C22H34N2 — CID 123432257

IUPACN-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine
SMILESCCCC(C)N1CCC(=C=C2C=CC(C/N=C(\C)CC)=CC2)CC1
InChIInChI=1S/C22H34N2/c1-5-7-19(4)24-14-12-21(13-15-24)16-20-8-10-22(11-9-20)17-23-18(3)6-2/h8,10-11,19H,5-7,9,12-15,17H2,1-4H3/b23-18+
InChIKeyXQBUAMKHYGHWHS-PTGBLXJZSA-N
MW326.53 g/mol
LogP5.48
Rot. Bonds6

About N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine

N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine (PubChem CID 123432257) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine.

Molecular Properties

Compound NameN-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine
PubChem CID123432257
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC NameN-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine
SMILESCCCC(C)N1CCC(=C=C2C=CC(C/N=C(\C)CC)=CC2)CC1
InChIInChI=1S/C22H34N2/c1-5-7-19(4)24-14-12-21(13-15-24)16-20-8-10-22(11-9-20)17-23-18(3)6-2/h8,10-11,19H,5-7,9,12-15,17H2,1-4H3/b23-18+
InChIKeyXQBUAMKHYGHWHS-PTGBLXJZSA-N
XLogP5.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methyl-2-piperidin-1-ylethanimine
CID 144046784
2-Methyl-2-piperidin-1-ylindole
CID 54111611
2-(1-ethylpiperidin-4-yl)-2H-indole
CID 57002424
2,8-Dimethyl-1,3,4,4a-tetrahydropyrido[4,3-b]indole
CID 67309399
1,7-Diazatricyclo[6.2.2.23,6]tetradeca-3(14),4,6-triene
CID 68084730
2-Methyl-1,3,4,4a-tetrahydropyrido[4,3-b]indole
CID 68924582
2-Ethyl-1,3,4,4a-tetrahydropyrido[4,3-b]indole
CID 69207768
N-methyl-1-[2-(4-methylhexa-2,4-dien-3-yl)piperidin-1-yl]propan-2-imine
CID 90865012
N,N-diethyl-1-[(3E,4E)-3-ethylidene-4-methylhepta-4,6-dien-2-yl]piperidin-4-amine
CID 117611619
1-[(3E,4E)-3-(2-cyclohexa-1,5-dien-1-yl-2-ethenyliminoethylidene)hepta-4,6-dien-2-yl]-N,N-diethylpiperidin-4-amine
CID 117611664
(3Z)-N,1-dimethyl-3-prop-2-enylidenepiperidin-4-imine
CID 123418614
N,N-diethyl-4-[[(2Z,5E)-8-methyl-5-prop-1-en-2-ylnona-2,5,7-trien-4-ylidene]amino]pentan-1-amine
CID 123685297

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine?
The IUPAC name of N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine (CID 123432257) is N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine.
What is the SMILES notation for N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine?
The canonical SMILES for N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine is CCCC(C)N1CCC(=C=C2C=CC(C/N=C(\C)CC)=CC2)CC1.
What is the InChIKey of N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine?
The InChIKey is XQBUAMKHYGHWHS-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H34N2/c1-5-7-19(4)24-14-12-21(13-15-24)16-20-8-10-22(11-9-20)17-23-18(3)6-2/h8,10-11,19H,5-7,9,12-15,17H2,1-4H3/b23-18+.
What are the key properties of N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine?
N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine has a molecular weight of 326.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1-pentan-2-ylpiperidin-4-ylidene)methylidene]cyclohexa-1,5-dien-1-yl]methyl]butan-2-imine is sourced from PubChem (CID 123432257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).