(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine

C19H33N3O — CID 129236607

IUPAC(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine
SMILESC=C(N)/C=C\C(OCCN1CCCC1)=C(/C)N/C(C)=C(\C)CC
InChIInChI=1S/C19H33N3O/c1-6-15(2)17(4)21-18(5)19(10-9-16(3)20)23-14-13-22-11-7-8-12-22/h9-10,21H,3,6-8,11-14,20H2,1-2,4-5H3/b10-9-,17-15+,19-18-
InChIKeyPLAVQVBCYJAIOT-TYKCYLHXSA-N
MW319.49 g/mol
LogP3.65
Rot. Bonds9

About (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine

(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine (PubChem CID 129236607) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine
PubChem CID129236607
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine
SMILESC=C(N)/C=C\C(OCCN1CCCC1)=C(/C)N/C(C)=C(\C)CC
InChIInChI=1S/C19H33N3O/c1-6-15(2)17(4)21-18(5)19(10-9-16(3)20)23-14-13-22-11-7-8-12-22/h9-10,21H,3,6-8,11-14,20H2,1-2,4-5H3/b10-9-,17-15+,19-18-
InChIKeyPLAVQVBCYJAIOT-TYKCYLHXSA-N
XLogP3.65
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
CID 71188495
N-ethyl-6-methoxy-4-(pyrrolidin-1-ylmethylidene)cyclohexa-1,5-dien-1-amine
CID 90458043
ethane;(4E)-3-N-[[(4Z,5E)-4-ethylidene-5-propylidene-1H-pyrrol-2-yl]methyl]-4-methoxy-1-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]hexa-2,4-diene-1,3-diamine
CID 143282156
(2E)-2-[(2-ethenyl-5-methylidene-4H-1,4-oxazin-3-yl)methylidene]-N-methylbutan-1-amine
CID 143345893
3-(7,8-dimethyl-3-methylidene-5H-cyclohepta[b][1,4]oxazin-4-yl)prop-1-en-2-amine;ethane
CID 144852133
(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine
CID 144858385
(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine
CID 146187107
(2E,4Z)-6-[(2R,5S)-5-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-3-methyl-1,3-oxazolidin-2-yl]-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 163976336
(2E,4E,6E)-7-methyl-4-pyrrolidin-3-yloxynona-2,4,6-trien-3-amine
CID 169977906
2-Methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
CID 173252775
(4Z,6E,8Z)-6-(2-aminoethoxy)-N-methyl-N-[(Z)-2-methylbut-1-enyl]deca-4,6,8-trien-5-amine
CID 174001074
(2E,4E,6E)-4-[(3R)-pyrrolidin-3-yl]oxydeca-2,4,6-trien-3-amine
CID 176561434

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine (CID 129236607) is (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine is C=C(N)/C=C\C(OCCN1CCCC1)=C(/C)N/C(C)=C(\C)CC.
What is the InChIKey of (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine?
The InChIKey is PLAVQVBCYJAIOT-TYKCYLHXSA-N. The full InChI is InChI=1S/C19H33N3O/c1-6-15(2)17(4)21-18(5)19(10-9-16(3)20)23-14-13-22-11-7-8-12-22/h9-10,21H,3,6-8,11-14,20H2,1-2,4-5H3/b10-9-,17-15+,19-18-.
What are the key properties of (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine?
(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine has a molecular weight of 319.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 129236607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).