3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine

C22H37N3 — CID 143721682

IUPAC3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
SMILESC=C(NCCC)/C(CC)=N/C(CN1CCCCC1)=C(C)/C=C\C=C/C
InChIInChI=1S/C22H37N3/c1-6-9-11-14-19(4)22(18-25-16-12-10-13-17-25)24-21(8-3)20(5)23-15-7-2/h6,9,11,14,23H,5,7-8,10,12-13,15-18H2,1-4H3/b9-6-,14-11-,22-19+,24-21+
InChIKeyMRYQDSVGBGMQCW-HENBKPJQSA-N
MW343.56 g/mol
LogP5.24
Rot. Bonds10

About 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine

3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine (PubChem CID 143721682) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine.

Molecular Properties

Compound Name3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
PubChem CID143721682
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC Name3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
SMILESC=C(NCCC)/C(CC)=N/C(CN1CCCCC1)=C(C)/C=C\C=C/C
InChIInChI=1S/C22H37N3/c1-6-9-11-14-19(4)22(18-25-16-12-10-13-17-25)24-21(8-3)20(5)23-15-7-2/h6,9,11,14,23H,5,7-8,10,12-13,15-18H2,1-4H3/b9-6-,14-11-,22-19+,24-21+
InChIKeyMRYQDSVGBGMQCW-HENBKPJQSA-N
XLogP5.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoropiperidine;ethane;3-methyl-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]but-3-en-2-imine;2-methylprop-1-ene;pent-1-ene
CID 143722040
(4E)-4-fluoro-N-[1-(4-methyliminopiperidin-3-ylidene)ethyl]hepta-4,6-dien-2-amine
CID 163607220
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4Z)-5-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937242
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316
[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide
CID 170238749
(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine
CID 176691438
3-fluoro-2-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 176691486
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
Hexahydroazonino[5,6-b]indole
CID 129799442

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine?
The IUPAC name of 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine (CID 143721682) is 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine.
What is the SMILES notation for 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine?
The canonical SMILES for 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine is C=C(NCCC)/C(CC)=N/C(CN1CCCCC1)=C(C)/C=C\C=C/C.
What is the InChIKey of 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine?
The InChIKey is MRYQDSVGBGMQCW-HENBKPJQSA-N. The full InChI is InChI=1S/C22H37N3/c1-6-9-11-14-19(4)22(18-25-16-12-10-13-17-25)24-21(8-3)20(5)23-15-7-2/h6,9,11,14,23H,5,7-8,10,12-13,15-18H2,1-4H3/b9-6-,14-11-,22-19+,24-21+.
What are the key properties of 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine?
3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine has a molecular weight of 343.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine is sourced from PubChem (CID 143721682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).