(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine

C19H26FN3 — CID 155197853

IUPAC(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(=C\C=C(/C)CC1=CC(=C/CC)/C(=N/C)N1)N(C)CCF
InChIInChI=1S/C19H26FN3/c1-6-8-16-14-17(22-19(16)21-4)13-15(3)9-10-18(7-2)23(5)12-11-20/h2,8-10,14H,6,11-13H2,1,3-5H3,(H,21,22)/b15-9+,16-8-,18-10+
InChIKeyHHCMKYKDUJIQME-PIBXOMJWSA-N
MW315.44 g/mol
LogP3.59
Rot. Bonds7

About (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine

(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine (PubChem CID 155197853) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
PubChem CID155197853
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(=C\C=C(/C)CC1=CC(=C/CC)/C(=N/C)N1)N(C)CCF
InChIInChI=1S/C19H26FN3/c1-6-8-16-14-17(22-19(16)21-4)13-15(3)9-10-18(7-2)23(5)12-11-20/h2,8-10,14H,6,11-13H2,1,3-5H3,(H,21,22)/b15-9+,16-8-,18-10+
InChIKeyHHCMKYKDUJIQME-PIBXOMJWSA-N
XLogP3.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine?
The IUPAC name of (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine (CID 155197853) is (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine.
What is the SMILES notation for (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine?
The canonical SMILES for (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine is C#C/C(=C\C=C(/C)CC1=CC(=C/CC)/C(=N/C)N1)N(C)CCF.
What is the InChIKey of (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine?
The InChIKey is HHCMKYKDUJIQME-PIBXOMJWSA-N. The full InChI is InChI=1S/C19H26FN3/c1-6-8-16-14-17(22-19(16)21-4)13-15(3)9-10-18(7-2)23(5)12-11-20/h2,8-10,14H,6,11-13H2,1,3-5H3,(H,21,22)/b15-9+,16-8-,18-10+.
What are the key properties of (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine?
(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine has a molecular weight of 315.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine is sourced from PubChem (CID 155197853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).