3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide

C21H26N4O3 — CID 165129140

IUPAC3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)C3CCCO3)c2)o1
InChIInChI=1S/C21H26N4O3/c1-14-7-8-17(28-14)13-24-21(26)15-4-2-5-16(12-15)25-20(23)10-9-18(22)19-6-3-11-27-19/h2,4-5,7-10,12,19,25H,3,6,11,13,22-23H2,1H3,(H,24,26)/b18-9-,20-10+
InChIKeyFITYIKKTYXHOQO-URNXOSEYSA-N
MW382.46 g/mol
LogP2.75
Rot. Bonds7

About 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide

3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 165129140) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID165129140
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)C3CCCO3)c2)o1
InChIInChI=1S/C21H26N4O3/c1-14-7-8-17(28-14)13-24-21(26)15-4-2-5-16(12-15)25-20(23)10-9-18(22)19-6-3-11-27-19/h2,4-5,7-10,12,19,25H,3,6,11,13,22-23H2,1H3,(H,24,26)/b18-9-,20-10+
InChIKeyFITYIKKTYXHOQO-URNXOSEYSA-N
XLogP2.75
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[3-(oxolane-2-carbonylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 119245842
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119643641
N-[3-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46592689
3-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731628
N-[(5-methylfuran-2-yl)methyl]-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]benzamide
CID 167404149
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42889236
N-[3-(2-hydroxyethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 78845452
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725

Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 165129140) is 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(N/C(N)=C/C=C(\N)C3CCCO3)c2)o1.
What is the InChIKey of 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is FITYIKKTYXHOQO-URNXOSEYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-7-8-17(28-14)13-24-21(26)15-4-2-5-16(12-15)25-20(23)10-9-18(22)19-6-3-11-27-19/h2,4-5,7-10,12,19,25H,3,6,11,13,22-23H2,1H3,(H,24,26)/b18-9-,20-10+.
What are the key properties of 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide?
3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 165129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).