(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine

C20H34N2 — CID 144683552

IUPAC(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine
SMILESC=CCC(CCC)C(C)N1C(C)=C(C)C/C1=C\CC/C=N/C
InChIInChI=1S/C20H34N2/c1-7-11-19(12-8-2)18(5)22-17(4)16(3)15-20(22)13-9-10-14-21-6/h7,13-14,18-19H,1,8-12,15H2,2-6H3/b20-13+,21-14+
InChIKeyNMRCFBDMMJSCSB-KVVJQUGZSA-N
MW302.51 g/mol
LogP5.73
Rot. Bonds9

About (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine

(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine (PubChem CID 144683552) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine.

Molecular Properties

Compound Name(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine
PubChem CID144683552
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine
SMILESC=CCC(CCC)C(C)N1C(C)=C(C)C/C1=C\CC/C=N/C
InChIInChI=1S/C20H34N2/c1-7-11-19(12-8-2)18(5)22-17(4)16(3)15-20(22)13-9-10-14-21-6/h7,13-14,18-19H,1,8-12,15H2,2-6H3/b20-13+,21-14+
InChIKeyNMRCFBDMMJSCSB-KVVJQUGZSA-N
XLogP5.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139506395
1,2,3-trimethyl-5-[5-(1,2,3-trimethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)pent-4-enylidene]pyrrolidine
CID 53730434
N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 90269809
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
CID 91131011
(6Z,9Z,28Z,31Z)-N-methyl-N-[3-(3H-pyrrol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754037
N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
6,7-dimethyl-N-(4-methylhept-5-en-3-yl)-N-(2-methylhex-4-en-3-yl)-1-(methylideneamino)deca-1,7-dien-2-amine
CID 123570591
N,4,9-trimethyl-N-(4-methyl-5-methyliminopentan-2-yl)deca-3,5-dien-1-amine
CID 123797413
(2Z)-3-[[[(E)-1-ethenylimino-3-methylhept-2-en-4-ylidene]amino]methyl]-2-ethylidene-N-hexan-2-yl-N-methylpentan-1-amine
CID 130255596
N-[4-(8a-methyl-8H-quinolin-6-yl)-3-methylbutan-2-yl]-N-methylhexa-1,5-dien-2-amine
CID 134287846
1-methyl-4-(3-propyl-3H-pyrrol-5-yl)piperidine
CID 142001405
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,5-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340195

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine?
The IUPAC name of (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine (CID 144683552) is (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine.
What is the SMILES notation for (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine?
The canonical SMILES for (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine is C=CCC(CCC)C(C)N1C(C)=C(C)C/C1=C\CC/C=N/C.
What is the InChIKey of (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine?
The InChIKey is NMRCFBDMMJSCSB-KVVJQUGZSA-N. The full InChI is InChI=1S/C20H34N2/c1-7-11-19(12-8-2)18(5)22-17(4)16(3)15-20(22)13-9-10-14-21-6/h7,13-14,18-19H,1,8-12,15H2,2-6H3/b20-13+,21-14+.
What are the key properties of (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine?
(4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine has a molecular weight of 302.51 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4,5-dimethyl-1-(3-propylhex-5-en-2-yl)-3H-pyrrol-2-ylidene]-N-methylbutan-1-imine is sourced from PubChem (CID 144683552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).