N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide

C19H20N2O3 — CID 840842

IUPACN-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
SMILESCc1cccc(C(=O)NN=C[C@@H](C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O3/c1-13-4-3-5-16(9-13)19(22)21-20-11-14(2)8-15-6-7-17-18(10-15)24-12-23-17/h3-7,9-11,14H,8,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyCWGBYEFNCKGAKC-AWEZNQCLSA-N
MW324.38 g/mol
LogP3.32
Rot. Bonds5

About N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide

N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide (PubChem CID 840842) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
PubChem CID840842
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
SMILESCc1cccc(C(=O)NN=C[C@@H](C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H20N2O3/c1-13-4-3-5-16(9-13)19(22)21-20-11-14(2)8-15-6-7-17-18(10-15)24-12-23-17/h3-7,9-11,14H,8,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyCWGBYEFNCKGAKC-AWEZNQCLSA-N
XLogP3.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.32
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

N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
CID 6058784
[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
CID 5414613
N-[(Z)-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-2-cyclohexylacetamide
CID 7303161
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18117738
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide?
The IUPAC name of N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide (CID 840842) is N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide.
What is the SMILES notation for N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide?
The canonical SMILES for N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide is Cc1cccc(C(=O)NN=C[C@@H](C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide?
The InChIKey is CWGBYEFNCKGAKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-4-3-5-16(9-13)19(22)21-20-11-14(2)8-15-6-7-17-18(10-15)24-12-23-17/h3-7,9-11,14H,8,12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide?
N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide has a molecular weight of 324.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide is sourced from PubChem (CID 840842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).