2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide

C18H16N4O3 — CID 135589177

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18(10-19-13-5-6-16-17(7-13)25-11-24-16)22-21-9-12-8-20-15-4-2-1-3-14(12)15/h1-9,19-20H,10-11H2,(H,22,23)/b21-9-
InChIKeyBENXCFNPRHOICK-NKVSQWTQSA-N
MW336.35 g/mol
LogP2.46
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135589177) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135589177
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18(10-19-13-5-6-16-17(7-13)25-11-24-16)22-21-9-12-8-20-15-4-2-1-3-14(12)15/h1-9,19-20H,10-11H2,(H,22,23)/b21-9-
InChIKeyBENXCFNPRHOICK-NKVSQWTQSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135627906
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171981317
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
CID 110655309
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4153907
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide (CID 135589177) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide is O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is BENXCFNPRHOICK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(10-19-13-5-6-16-17(7-13)25-11-24-16)22-21-9-12-8-20-15-4-2-1-3-14(12)15/h1-9,19-20H,10-11H2,(H,22,23)/b21-9-.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 336.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135589177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).