(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine

C23H44N4 — CID 139514314

IUPAC(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine
SMILESC=C(/C=C\C(=C/C)N(C)C(C)CCCCCN)CNC1CCN(CC)CC1
InChIInChI=1S/C23H44N4/c1-6-23(26(5)21(4)11-9-8-10-16-24)13-12-20(3)19-25-22-14-17-27(7-2)18-15-22/h6,12-13,21-22,25H,3,7-11,14-19,24H2,1-2,4-5H3/b13-12-,23-6+
InChIKeyUTFFIJFATFQIRO-XSDPPZHHSA-N
MW376.63 g/mol
LogP3.92
Rot. Bonds13

About (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine

(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine (PubChem CID 139514314) has the molecular formula C23H44N4 and a molecular weight of 376.63 g/mol. Its IUPAC name is (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine.

Molecular Properties

Compound Name(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine
PubChem CID139514314
Molecular FormulaC23H44N4
Molecular Weight376.63 g/mol
Exact Mass376.36
IUPAC Name(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine
SMILESC=C(/C=C\C(=C/C)N(C)C(C)CCCCCN)CNC1CCN(CC)CC1
InChIInChI=1S/C23H44N4/c1-6-23(26(5)21(4)11-9-8-10-16-24)13-12-20(3)19-25-22-14-17-27(7-2)18-15-22/h6,12-13,21-22,25H,3,7-11,14-19,24H2,1-2,4-5H3/b13-12-,23-6+
InChIKeyUTFFIJFATFQIRO-XSDPPZHHSA-N
XLogP3.92
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085351
(2S,4R)-2-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]-N-methyl-1-propan-2-ylpiperidin-4-amine
CID 169644113
(1Z,3Z,5E,7Z,13Z,15E,17Z)-5,20-diethyl-4,9,10,14,15,19,21-heptamethyl-21,22-diazatricyclo[16.2.1.18,11]docosa-1,3,5,7,9,13,15,17,19-nonaene-3,13-diamine
CID 146037613
N-[1-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]-7-piperidin-1-ylhept-1-en-2-amine
CID 156641308
1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine
CID 171839850
4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598920
4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598922
N-(4-methylbenzene-6-id-1-yl)-N-phenylpiperidin-4-amine;yttrium
CID 59809572
1-ethyl-4-hexyl-3-[4-(methylamino)piperidin-1-yl]-2H-pyridin-2-amine
CID 69745814
(E)-N-pentyl-6-(4-piperidin-1-ylcyclohexen-1-yl)hex-3-en-3-amine
CID 71034548
1-methyl-N-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]piperidin-4-amine
CID 87152342
(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine
CID 88866590

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine?
The IUPAC name of (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine (CID 139514314) is (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine.
What is the SMILES notation for (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine?
The canonical SMILES for (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine is C=C(/C=C\C(=C/C)N(C)C(C)CCCCCN)CNC1CCN(CC)CC1.
What is the InChIKey of (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine?
The InChIKey is UTFFIJFATFQIRO-XSDPPZHHSA-N. The full InChI is InChI=1S/C23H44N4/c1-6-23(26(5)21(4)11-9-8-10-16-24)13-12-20(3)19-25-22-14-17-27(7-2)18-15-22/h6,12-13,21-22,25H,3,7-11,14-19,24H2,1-2,4-5H3/b13-12-,23-6+.
What are the key properties of (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine?
(3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine has a molecular weight of 376.63 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-N-(7-aminoheptan-2-yl)-1-N-(1-ethylpiperidin-4-yl)-5-N-methyl-2-methylidenehepta-3,5-diene-1,5-diamine is sourced from PubChem (CID 139514314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).