N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine

C14H24N2O — CID 145255052

IUPACN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine
SMILESC=C/C(C)=C(/NC=O)C(=C)C.CC1CCCN1
InChIInChI=1S/C9H13NO.C5H11N/c1-5-8(4)9(7(2)3)10-6-11;1-5-3-2-4-6-5/h5-6H,1-2H2,3-4H3,(H,10,11);5-6H,2-4H2,1H3/b9-8+;
InChIKeyVKQRDNNYFMAMJZ-HRNDJLQDSA-N
MW236.36 g/mol
LogP2.53
Rot. Bonds4

About N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine

N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine (PubChem CID 145255052) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine.

Molecular Properties

Compound NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine
PubChem CID145255052
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine
SMILESC=C/C(C)=C(/NC=O)C(=C)C.CC1CCCN1
InChIInChI=1S/C9H13NO.C5H11N/c1-5-8(4)9(7(2)3)10-6-11;1-5-3-2-4-6-5/h5-6H,1-2H2,3-4H3,(H,10,11);5-6H,2-4H2,1H3/b9-8+;
InChIKeyVKQRDNNYFMAMJZ-HRNDJLQDSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide
CID 142246679
N-(1-methyl-2,3,7,7a-tetrahydroindol-5-yl)formamide
CID 89073970
N-[2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]ethyl]formamide
CID 130444106
N-[2-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]ethyl]formamide
CID 130444108
N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
CID 139317795
ethane;N-[(2E)-3-methylidene-2-propylidenecyclopentyl]formamide;(3Z)-5-methyl-2-methylidene-3-prop-2-enylidene-1H-pyrrole
CID 143751477
N-[(E)-1-[(3R)-5-ethenyl-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]prop-1-en-2-yl]formamide
CID 174075913
N-[(Z)-2-methylidene-4-(3-methyl-5-methylidene-1-pentan-2-yl-2H-pyrrol-4-yl)but-3-enyl]formamide
CID 174249781
5-pyrrolidin-2-yl-2H-pyridine-1-carbaldehyde
CID 175855570
N-[(3Z)-3-methyl-5-pyrrolidin-1-ylhexa-1,3,5-trien-2-yl]formamide
CID 145092961

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine?
The IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine (CID 145255052) is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine.
What is the SMILES notation for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine?
The canonical SMILES for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine is C=C/C(C)=C(/NC=O)C(=C)C.CC1CCCN1.
What is the InChIKey of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine?
The InChIKey is VKQRDNNYFMAMJZ-HRNDJLQDSA-N. The full InChI is InChI=1S/C9H13NO.C5H11N/c1-5-8(4)9(7(2)3)10-6-11;1-5-3-2-4-6-5/h5-6H,1-2H2,3-4H3,(H,10,11);5-6H,2-4H2,1H3/b9-8+;.
What are the key properties of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine?
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine has a molecular weight of 236.36 g/mol, XLogP of 2.53, 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]formamide;2-methylpyrrolidine is sourced from PubChem (CID 145255052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).