N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide

C18H28FN3O — CID 143895451

IUPACN-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide
SMILESC=C/C(F)=C(\C(=C(C)C)/C(=C\C)NC(=O)CC)N1CCC(N)C1
InChIInChI=1S/C18H28FN3O/c1-6-14(19)18(22-10-9-13(20)11-22)17(12(4)5)15(7-2)21-16(23)8-3/h6-7,13H,1,8-11,20H2,2-5H3,(H,21,23)/b15-7+,18-14-
InChIKeyALJQUQZTNJRELM-QFFGNWAYSA-N
MW321.44 g/mol
LogP3.15
Rot. Bonds6

About N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide

N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide (PubChem CID 143895451) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide
PubChem CID143895451
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC NameN-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide
SMILESC=C/C(F)=C(\C(=C(C)C)/C(=C\C)NC(=O)CC)N1CCC(N)C1
InChIInChI=1S/C18H28FN3O/c1-6-14(19)18(22-10-9-13(20)11-22)17(12(4)5)15(7-2)21-16(23)8-3/h6-7,13H,1,8-11,20H2,2-5H3,(H,21,23)/b15-7+,18-14-
InChIKeyALJQUQZTNJRELM-QFFGNWAYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Azepin-2-one, 1,3-dihydro-1-((2-methyl-2-(1-pyrrolidinyl)ethyl)-3,5,7-trimethyl-, hydrochloride
CID 15919
3-[4-[(3E,5Z)-6-aminohepta-1,3,5-trien-3-yl]piperazin-1-yl]-1-[(3R)-3-[[(3E,5Z)-7-amino-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 89025280
N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide
CID 142266405
3-ethyl-6-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridin-6-yl]-1H-pyridin-2-one
CID 69539598
(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide
CID 89096767
(3Z,5E)-5-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
CID 89323553
ethane;(Z)-2-methylidene-N-(1-methylpyrrolidin-3-yl)pent-3-enamide
CID 142275888
2-[[(2Z,4E)-hepta-2,4-dien-4-yl]-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]prop-2-enyl]amino]-1-pyrrolidin-1-ylethanone
CID 143616965
ethane;(2E,3Z)-2-ethylidene-5-methyl-1-[3-(methylamino)pyrrolidin-1-yl]hexa-3,5-dien-1-one
CID 153631465
1-[(4Z)-3-methylidene-4-[2-(prop-1-en-2-ylamino)ethylidene]pyrrolidin-1-yl]propan-1-one
CID 165140918
(Z)-2-methylidene-N-(1-methylpyrrolidin-3-yl)pent-3-enamide
CID 142275889

Frequently Asked Questions

What is the IUPAC name of N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide?
The IUPAC name of N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide (CID 143895451) is N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide.
What is the SMILES notation for N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide?
The canonical SMILES for N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide is C=C/C(F)=C(\C(=C(C)C)/C(=C\C)NC(=O)CC)N1CCC(N)C1.
What is the InChIKey of N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide?
The InChIKey is ALJQUQZTNJRELM-QFFGNWAYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-6-14(19)18(22-10-9-13(20)11-22)17(12(4)5)15(7-2)21-16(23)8-3/h6-7,13H,1,8-11,20H2,2-5H3,(H,21,23)/b15-7+,18-14-.
What are the key properties of N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide?
N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide has a molecular weight of 321.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,5Z)-5-(3-aminopyrrolidin-1-yl)-6-fluoro-4-propan-2-ylideneocta-2,5,7-trien-3-yl]propanamide is sourced from PubChem (CID 143895451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).