N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide

C21H24N2O6 — CID 40571645

IUPACN-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C\[C@@H](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-13(7-14-5-6-16-17(8-14)29-12-28-16)11-22-23-21(24)15-9-18(25-2)20(27-4)19(10-15)26-3/h5-6,8-11,13H,7,12H2,1-4H3,(H,23,24)/b22-11-/t13-/m0/s1
InChIKeyHYFSAWZLXFPYAR-BTXKWLAHSA-N
MW400.43 g/mol
LogP3.04
Rot. Bonds8

About N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide

N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide (PubChem CID 40571645) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
PubChem CID40571645
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C\[C@@H](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-13(7-14-5-6-16-17(8-14)29-12-28-16)11-22-23-21(24)15-9-18(25-2)20(27-4)19(10-15)26-3/h5-6,8-11,13H,7,12H2,1-4H3,(H,23,24)/b22-11-/t13-/m0/s1
InChIKeyHYFSAWZLXFPYAR-BTXKWLAHSA-N
XLogP3.04
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
CID 840842
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)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N-[(Z)-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-2-cyclohexylacetamide
CID 7303161
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 124530056
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide (CID 40571645) is N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C\[C@@H](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide?
The InChIKey is HYFSAWZLXFPYAR-BTXKWLAHSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13(7-14-5-6-16-17(8-14)29-12-28-16)11-22-23-21(24)15-9-18(25-2)20(27-4)19(10-15)26-3/h5-6,8-11,13H,7,12H2,1-4H3,(H,23,24)/b22-11-/t13-/m0/s1.
What are the key properties of N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide?
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide has a molecular weight of 400.43 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40571645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).