N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide

C12H20N2O2 — CID 143768863

IUPACN-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide
SMILESC=C/C(=C\C)N(C(=O)CC(=O)NC)C(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10(7-2)14(9(3)4)12(16)8-11(15)13-5/h6-7,9H,1,8H2,2-5H3,(H,13,15)/b10-7+
InChIKeyQVWPNKVYLSORFO-JXMROGBWSA-N
MW224.30 g/mol
LogP1.45
Rot. Bonds5

About N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide

N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide (PubChem CID 143768863) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide
PubChem CID143768863
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC NameN-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide
SMILESC=C/C(=C\C)N(C(=O)CC(=O)NC)C(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10(7-2)14(9(3)4)12(16)8-11(15)13-5/h6-7,9H,1,8H2,2-5H3,(H,13,15)/b10-7+
InChIKeyQVWPNKVYLSORFO-JXMROGBWSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
CID 143768573
N-methyl-2-[methyl(propan-2-yl)amino]acetamide
CID 89311183
N-ethyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 43616725
N,4-dimethylhex-5-enamide
CID 155715427
N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid
CID 6713382
(3E,5E)-6-amino-N,3-dimethylocta-3,5,7-trienamide
CID 142271658
N-methylbut-3-enamide
CID 13113546
3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
2-[(2-hydrazinylacetyl)amino]-N-[2-[methyl-[(3E)-penta-1,3-dien-3-yl]amino]-2-oxoethyl]acetamide
CID 166959682
1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate
CID 139802254
(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid
CID 154682430

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide?
The IUPAC name of N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide (CID 143768863) is N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide.
What is the SMILES notation for N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide?
The canonical SMILES for N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide is C=C/C(=C\C)N(C(=O)CC(=O)NC)C(C)C.
What is the InChIKey of N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide?
The InChIKey is QVWPNKVYLSORFO-JXMROGBWSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-10(7-2)14(9(3)4)12(16)8-11(15)13-5/h6-7,9H,1,8H2,2-5H3,(H,13,15)/b10-7+.
What are the key properties of N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide?
N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide has a molecular weight of 224.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(3E)-penta-1,3-dien-3-yl]-N'-propan-2-ylpropanediamide is sourced from PubChem (CID 143768863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).