(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine

C21H35NO — CID 142550010

IUPAC(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
SMILESC=C/C(C)=C\C=C\N(CCCCC)CC(/C=C\C(C)OC)=C/C
InChIInChI=1S/C21H35NO/c1-7-10-11-16-22(17-12-13-19(4)8-2)18-21(9-3)15-14-20(5)23-6/h8-9,12-15,17,20H,2,7,10-11,16,18H2,1,3-6H3/b15-14-,17-12+,19-13-,21-9+
InChIKeyXAWRQKZRQNMLOO-MNNVBQSISA-N
MW317.52 g/mol
LogP5.66
Rot. Bonds12

About (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine

(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine (PubChem CID 142550010) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
PubChem CID142550010
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
SMILESC=C/C(C)=C\C=C\N(CCCCC)CC(/C=C\C(C)OC)=C/C
InChIInChI=1S/C21H35NO/c1-7-10-11-16-22(17-12-13-19(4)8-2)18-21(9-3)15-14-20(5)23-6/h8-9,12-15,17,20H,2,7,10-11,16,18H2,1,3-6H3/b15-14-,17-12+,19-13-,21-9+
InChIKeyXAWRQKZRQNMLOO-MNNVBQSISA-N
XLogP5.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
N-methyl-N-[[(3Z,5Z,9E)-2-methyl-8-methylidene-2,7-dihydrooxecin-9-yl]methyl]prop-2-en-1-amine
CID 139539958
butane;(Z,2E)-N-ethyl-2-ethylidene-N-hexan-2-yl-5-methoxypent-3-en-1-amine;propane
CID 142549968
ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine
CID 142549975
ethane;(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine
CID 142550009
(2E)-N-heptyl-N-[(2E,4Z)-6-methoxyhepta-2,4-dien-3-yl]-2-methylhepta-2,6-dien-1-amine
CID 142550059
(Z,2E)-N-butyl-2-ethylidene-N-[(E)-prop-1-enyl]hex-3-en-1-amine;3-methoxyprop-1-ene
CID 142550153
(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-diene
CID 144515518
(3Z,8E)-7-methoxy-1,3-dimethyl-1-azacyclotetradeca-3,8-diene
CID 144515557
ethane;(2E,3Z)-2-ethylidene-4-[(3Z,5Z)-5-ethylidene-7-methylocta-1,3-dien-2-yl]-3-(2-methoxyethylidene)-1-[(2E,4Z)-2-prop-1-en-2-ylhexa-2,4-dienyl]pyrrole
CID 153381719
ethane;(2Z,3E)-3-[(1Z)-3-ethoxy-2-methylbuta-1,3-dienyl]-N-ethyl-2-ethylidene-N-methylhepta-3,6-dien-1-amine
CID 176934058
(Z)-2-(1-ethoxybut-3-enyl)-N,N-diethylhept-2-en-1-amine
CID 14814091

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine?
The IUPAC name of (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine (CID 142550010) is (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine?
The canonical SMILES for (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine is C=C/C(C)=C\C=C\N(CCCCC)CC(/C=C\C(C)OC)=C/C.
What is the InChIKey of (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine?
The InChIKey is XAWRQKZRQNMLOO-MNNVBQSISA-N. The full InChI is InChI=1S/C21H35NO/c1-7-10-11-16-22(17-12-13-19(4)8-2)18-21(9-3)15-14-20(5)23-6/h8-9,12-15,17,20H,2,7,10-11,16,18H2,1,3-6H3/b15-14-,17-12+,19-13-,21-9+.
What are the key properties of (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine?
(Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine has a molecular weight of 317.52 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5-methoxy-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-N-pentylhex-3-en-1-amine is sourced from PubChem (CID 142550010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).