(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C24H20N2O3 — CID 6894206

IUPAC(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O3/c27-23(26-25-15-17-11-12-21-22(13-17)29-16-28-21)20-14-24(20,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,15,20H,14,16H2,(H,26,27)/b25-15+/t20-/m1/s1
InChIKeyAUJDAFPYGRENTR-PXMCARDJSA-N
MW384.44 g/mol
LogP3.87
Rot. Bonds5

About (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 6894206) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID6894206
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O3/c27-23(26-25-15-17-11-12-21-22(13-17)29-16-28-21)20-14-24(20,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,15,20H,14,16H2,(H,26,27)/b25-15+/t20-/m1/s1
InChIKeyAUJDAFPYGRENTR-PXMCARDJSA-N
XLogP3.87
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1R)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 5456388
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 16760798
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3683774
2,2-diphenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 162647013
(1R,6R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98104669
2,2-diphenyl-N-[(4-phenylmethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 4177056
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
2,2-diphenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
CID 162669964

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 6894206) is (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is AUJDAFPYGRENTR-PXMCARDJSA-N. The full InChI is InChI=1S/C24H20N2O3/c27-23(26-25-15-17-11-12-21-22(13-17)29-16-28-21)20-14-24(20,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,15,20H,14,16H2,(H,26,27)/b25-15+/t20-/m1/s1.
What are the key properties of (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6894206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).