N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine

C21H35FN2 — CID 139378441

IUPACN-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine
SMILESC/C=C\C(=C\CC)CC1=NC(F)C=C1C(CCC)C(C)N(C)CC
InChIInChI=1S/C21H35FN2/c1-7-11-17(12-8-2)14-20-19(15-21(22)23-20)18(13-9-3)16(5)24(6)10-4/h7,11-12,15-16,18,21H,8-10,13-14H2,1-6H3/b11-7-,17-12-
InChIKeyAPDJFEREFRPKHH-HZYODZECSA-N
MW334.52 g/mol
LogP5.72
Rot. Bonds10

About N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine

N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine (PubChem CID 139378441) has the molecular formula C21H35FN2 and a molecular weight of 334.52 g/mol. Its IUPAC name is N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine
PubChem CID139378441
Molecular FormulaC21H35FN2
Molecular Weight334.52 g/mol
Exact Mass334.28
IUPAC NameN-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine
SMILESC/C=C\C(=C\CC)CC1=NC(F)C=C1C(CCC)C(C)N(C)CC
InChIInChI=1S/C21H35FN2/c1-7-11-17(12-8-2)14-20-19(15-21(22)23-20)18(13-9-3)16(5)24(6)10-4/h7,11-12,15-16,18,21H,8-10,13-14H2,1-6H3/b11-7-,17-12-
InChIKeyAPDJFEREFRPKHH-HZYODZECSA-N
XLogP5.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine?
The IUPAC name of N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine (CID 139378441) is N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine.
What is the SMILES notation for N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine?
The canonical SMILES for N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine is C/C=C\C(=C\CC)CC1=NC(F)C=C1C(CCC)C(C)N(C)CC.
What is the InChIKey of N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine?
The InChIKey is APDJFEREFRPKHH-HZYODZECSA-N. The full InChI is InChI=1S/C21H35FN2/c1-7-11-17(12-8-2)14-20-19(15-21(22)23-20)18(13-9-3)16(5)24(6)10-4/h7,11-12,15-16,18,21H,8-10,13-14H2,1-6H3/b11-7-,17-12-.
What are the key properties of N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine?
N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine has a molecular weight of 334.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine is sourced from PubChem (CID 139378441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).