3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide

C18H16N4O3 — CID 5412877

IUPAC3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c23-18(8-7-17-20-13-3-1-2-4-14(13)21-17)22-19-10-12-5-6-15-16(9-12)25-11-24-15/h1-6,9-10H,7-8,11H2,(H,20,21)(H,22,23)/b19-10-
InChIKeyLUGHKHGQFANVPE-GRSHGNNSSA-N
MW336.35 g/mol
LogP2.37
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide

3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide (PubChem CID 5412877) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
PubChem CID5412877
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c23-18(8-7-17-20-13-3-1-2-4-14(13)21-17)22-19-10-12-5-6-15-16(9-12)25-11-24-15/h1-6,9-10H,7-8,11H2,(H,20,21)(H,22,23)/b19-10-
InChIKeyLUGHKHGQFANVPE-GRSHGNNSSA-N
XLogP2.37
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135647103
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-hydroxyphenyl)butanamide
CID 4239183
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 3555327
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide (CID 5412877) is 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide is O=C(CCc1nc2ccccc2[nH]1)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide?
The InChIKey is LUGHKHGQFANVPE-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(8-7-17-20-13-3-1-2-4-14(13)21-17)22-19-10-12-5-6-15-16(9-12)25-11-24-15/h1-6,9-10H,7-8,11H2,(H,20,21)(H,22,23)/b19-10-.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide?
3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide has a molecular weight of 336.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide is sourced from PubChem (CID 5412877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).