N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide

C13H20N2O — CID 145255066

IUPACN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(C)=C(/NC(=O)C1CCCN1)C(=C)C
InChIInChI=1S/C13H20N2O/c1-5-10(4)12(9(2)3)15-13(16)11-7-6-8-14-11/h5,11,14H,1-2,6-8H2,3-4H3,(H,15,16)/b12-10+
InChIKeyHWBKQFDGIVAKQP-ZRDIBKRKSA-N
MW220.32 g/mol
LogP1.89
Rot. Bonds4

About N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide

N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide (PubChem CID 145255066) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide
PubChem CID145255066
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(C)=C(/NC(=O)C1CCCN1)C(=C)C
InChIInChI=1S/C13H20N2O/c1-5-10(4)12(9(2)3)15-13(16)11-7-6-8-14-11/h5,11,14H,1-2,6-8H2,3-4H3,(H,15,16)/b12-10+
InChIKeyHWBKQFDGIVAKQP-ZRDIBKRKSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
CID 139506440
N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
CID 143541698
N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide
CID 144912267
N-[(2Z)-3-fluoro-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyrrolidine-2-carboxamide
CID 153350983
(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide
CID 175623938
N-[(Z)-1-fluoro-4-prop-2-enylhept-4-en-3-yl]-1-methylpyrrolidine-2-carboxamide
CID 143101764
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 57812282
(2S)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxamide
CID 59032695
(2S)-N-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxamide
CID 59032698
(2R)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxamide
CID 59032699
(2R)-N-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxamide
CID 59032700
(6-Methylidene-2-oxopiperidin-3-yl)-(phenylmethyl)azanide;yttrium
CID 60016807

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide (CID 145255066) is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide is C=C/C(C)=C(/NC(=O)C1CCCN1)C(=C)C.
What is the InChIKey of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is HWBKQFDGIVAKQP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H20N2O/c1-5-10(4)12(9(2)3)15-13(16)11-7-6-8-14-11/h5,11,14H,1-2,6-8H2,3-4H3,(H,15,16)/b12-10+.
What are the key properties of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide?
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 220.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).