3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide

C14H16N2O2 — CID 143870185

IUPAC3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide
SMILESC=C/C=C(\C=C)NC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C14H16N2O2/c1-4-6-11(5-2)16-14(17)10-7-8-13(18-3)12(15)9-10/h4-9H,1-2,15H2,3H3,(H,16,17)/b11-6+
InChIKeySNKRIWVEQFJKLL-IZZDOVSWSA-N
MW244.29 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide

3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide (PubChem CID 143870185) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide
PubChem CID143870185
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide
SMILESC=C/C=C(\C=C)NC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C14H16N2O2/c1-4-6-11(5-2)16-14(17)10-7-8-13(18-3)12(15)9-10/h4-9H,1-2,15H2,3H3,(H,16,17)/b11-6+
InChIKeySNKRIWVEQFJKLL-IZZDOVSWSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-ethenylsulfonylethyl)-4-methoxybenzamide
CID 19996610
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
3-amino-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 43131167
3-amino-4-methoxy-N-(2-methoxyethyl)benzamide
CID 16772972
3-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methoxybenzamide
CID 61212548
3-amino-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43567615
3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide
CID 138982132
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxybenzamide
CID 43498513
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
3-amino-4-methoxy-N-(1-methylcyclopentyl)benzamide
CID 61364767
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide?
The IUPAC name of 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide (CID 143870185) is 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide?
The canonical SMILES for 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide is C=C/C=C(\C=C)NC(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide?
The InChIKey is SNKRIWVEQFJKLL-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-6-11(5-2)16-14(17)10-7-8-13(18-3)12(15)9-10/h4-9H,1-2,15H2,3H3,(H,16,17)/b11-6+.
What are the key properties of 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide?
3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide has a molecular weight of 244.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 143870185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).