(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine

C20H31NO2 — CID 138519234

IUPAC(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)N(CC1=CCCC(OC)=C1)C(C)CC)OC
InChIInChI=1S/C20H31NO2/c1-7-16(3)21(19(8-2)13-12-17(4)22-5)15-18-10-9-11-20(14-18)23-6/h8,10,12-14,16H,4,7,9,11,15H2,1-3,5-6H3/b13-12-,19-8+
InChIKeyLLEHDRCQKNGFIK-XTMBBUDRSA-N
MW317.47 g/mol
LogP4.96
Rot. Bonds9

About (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine

(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine (PubChem CID 138519234) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine
PubChem CID138519234
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)N(CC1=CCCC(OC)=C1)C(C)CC)OC
InChIInChI=1S/C20H31NO2/c1-7-16(3)21(19(8-2)13-12-17(4)22-5)15-18-10-9-11-20(14-18)23-6/h8,10,12-14,16H,4,7,9,11,15H2,1-3,5-6H3/b13-12-,19-8+
InChIKeyLLEHDRCQKNGFIK-XTMBBUDRSA-N
XLogP4.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine (CID 138519234) is (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine is C=C(/C=C\C(=C/C)N(CC1=CCCC(OC)=C1)C(C)CC)OC.
What is the InChIKey of (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The InChIKey is LLEHDRCQKNGFIK-XTMBBUDRSA-N. The full InChI is InChI=1S/C20H31NO2/c1-7-16(3)21(19(8-2)13-12-17(4)22-5)15-18-10-9-11-20(14-18)23-6/h8,10,12-14,16H,4,7,9,11,15H2,1-3,5-6H3/b13-12-,19-8+.
What are the key properties of (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine?
(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine has a molecular weight of 317.47 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 138519234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).