N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide

C23H29N3O4 — CID 143391885

IUPACN-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
SMILESCN/C(C)=C\C(N)=N\C(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1
InChIInChI=1S/C23H29N3O4/c1-16(25-3)10-22(24)26-23(27)19-11-20(29-15-18-8-6-5-7-9-18)13-21(12-19)30-17(2)14-28-4/h5-13,17,25H,14-15H2,1-4H3,(H2,24,26,27)/b16-10-
InChIKeyFKHWXNYSNFYWRR-YBEGLDIGSA-N
MW411.50 g/mol
LogP3.30
Rot. Bonds10

About N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide

N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide (PubChem CID 143391885) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
PubChem CID143391885
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
SMILESCN/C(C)=C\C(N)=N\C(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1
InChIInChI=1S/C23H29N3O4/c1-16(25-3)10-22(24)26-23(27)19-11-20(29-15-18-8-6-5-7-9-18)13-21(12-19)30-17(2)14-28-4/h5-13,17,25H,14-15H2,1-4H3,(H2,24,26,27)/b16-10-
InChIKeyFKHWXNYSNFYWRR-YBEGLDIGSA-N
XLogP3.30
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate
CID 143059938
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921195
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
CID 143336258
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide (CID 143391885) is N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide is CN/C(C)=C\C(N)=N\C(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide?
The InChIKey is FKHWXNYSNFYWRR-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(25-3)10-22(24)26-23(27)19-11-20(29-15-18-8-6-5-7-9-18)13-21(12-19)30-17(2)14-28-4/h5-13,17,25H,14-15H2,1-4H3,(H2,24,26,27)/b16-10-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide?
N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide has a molecular weight of 411.50 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide is sourced from PubChem (CID 143391885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).