N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide

C8H12N2O — CID 144540773

IUPACN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide
SMILESC=C/C(=C\N=C)NC(=O)CC
InChIInChI=1S/C8H12N2O/c1-4-7(6-9-3)10-8(11)5-2/h4,6H,1,3,5H2,2H3,(H,10,11)/b7-6+
InChIKeyDQGCZZGXUGMRCA-VOTSOKGWSA-N
MW152.20 g/mol
LogP1.24
Rot. Bonds4

About N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide

N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide (PubChem CID 144540773) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide
PubChem CID144540773
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide
SMILESC=C/C(=C\N=C)NC(=O)CC
InChIInChI=1S/C8H12N2O/c1-4-7(6-9-3)10-8(11)5-2/h4,6H,1,3,5H2,2H3,(H,10,11)/b7-6+
InChIKeyDQGCZZGXUGMRCA-VOTSOKGWSA-N
XLogP1.24
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide
CID 170583184
N-[3-[(Z)-2-aminoethenyl]iminoprop-1-en-2-yl]propanamide
CID 89156140
N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide
CID 89156185
N-[4-(methylideneamino)buta-1,3-dien-2-yl]acetamide
CID 91435828
N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide
CID 131970318
2,2-dimethyl-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]propanamide
CID 137392199
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide
CID 142217475
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
ethane;N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]acetamide
CID 145561481
N-[(3E,5Z)-5-(methylideneamino)hepta-1,3,5-trien-2-yl]acetamide;molecular hydrogen
CID 145600679
N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
CID 147432203

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide?
The IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide (CID 144540773) is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide.
What is the SMILES notation for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide?
The canonical SMILES for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide is C=C/C(=C\N=C)NC(=O)CC.
What is the InChIKey of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide?
The InChIKey is DQGCZZGXUGMRCA-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-7(6-9-3)10-8(11)5-2/h4,6H,1,3,5H2,2H3,(H,10,11)/b7-6+.
What are the key properties of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide?
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide has a molecular weight of 152.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide is sourced from PubChem (CID 144540773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).