1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one

C41H57N3O6 — CID 144709258

IUPAC1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one
SMILESC=CC(=O)Nc1cc(OCCOC)ccc1N/C(C)=N/C=C(/CC)C(=C)C.CC(C)=O.CCc1ccccc1.COc1cc(C)cc(OC)c1
InChIInChI=1S/C21H29N3O3.C9H12O2.C8H10.C3H6O/c1-7-17(15(3)4)14-22-16(5)23-19-10-9-18(27-12-11-26-6)13-20(19)24-21(25)8-2;1-7-4-8(10-2)6-9(5-7)11-3;1-2-8-6-4-3-5-7-8;1-3(2)4/h8-10,13-14H,2-3,7,11-12H2,1,4-6H3,(H,22,23)(H,24,25);4-6H,1-3H3;3-7H,2H2,1H3;1-2H3/b17-14-;;;
InChIKeyYVYBVXCCPOSEHZ-AXKCEZBTSA-N
MW687.92 g/mol
LogP9.39
Rot. Bonds13

About 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one

1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one (PubChem CID 144709258) has the molecular formula C41H57N3O6 and a molecular weight of 687.92 g/mol. Its IUPAC name is 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one.

Molecular Properties

Compound Name1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one
PubChem CID144709258
Molecular FormulaC41H57N3O6
Molecular Weight687.92 g/mol
Exact Mass687.42
IUPAC Name1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one
SMILESC=CC(=O)Nc1cc(OCCOC)ccc1N/C(C)=N/C=C(/CC)C(=C)C.CC(C)=O.CCc1ccccc1.COc1cc(C)cc(OC)c1
InChIInChI=1S/C21H29N3O3.C9H12O2.C8H10.C3H6O/c1-7-17(15(3)4)14-22-16(5)23-19-10-9-18(27-12-11-26-6)13-20(19)24-21(25)8-2;1-7-4-8(10-2)6-9(5-7)11-3;1-2-8-6-4-3-5-7-8;1-3(2)4/h8-10,13-14H,2-3,7,11-12H2,1,4-6H3,(H,22,23)(H,24,25);4-6H,1-3H3;3-7H,2H2,1H3;1-2H3/b17-14-;;;
InChIKeyYVYBVXCCPOSEHZ-AXKCEZBTSA-N
XLogP9.39
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one with MolForge

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Related Compounds

N-[2-(ethylamino)-4-methoxyphenyl]prop-2-enamide
CID 144945508
butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
CID 144683217
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 2275370
N-[4-[2-[2-(2-methoxyethoxy)-4-methylanilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421351
N-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 154800116
N-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]benzamide
CID 3928031
N-[4-methoxy-2-[(2-phenylacetyl)amino]phenyl]furan-2-carboxamide
CID 9324966
1-(3-methoxypropoxy)-3-methyl-5-phenylmethoxybenzene
CID 59224132
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
N-(4-ethyl-2-pyridinyl)-4-[7-methoxy-6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
CID 121273694

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one?
The IUPAC name of 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one (CID 144709258) is 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one.
What is the SMILES notation for 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one?
The canonical SMILES for 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one is C=CC(=O)Nc1cc(OCCOC)ccc1N/C(C)=N/C=C(/CC)C(=C)C.CC(C)=O.CCc1ccccc1.COc1cc(C)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one?
The InChIKey is YVYBVXCCPOSEHZ-AXKCEZBTSA-N. The full InChI is InChI=1S/C21H29N3O3.C9H12O2.C8H10.C3H6O/c1-7-17(15(3)4)14-22-16(5)23-19-10-9-18(27-12-11-26-6)13-20(19)24-21(25)8-2;1-7-4-8(10-2)6-9(5-7)11-3;1-2-8-6-4-3-5-7-8;1-3(2)4/h8-10,13-14H,2-3,7,11-12H2,1,4-6H3,(H,22,23)(H,24,25);4-6H,1-3H3;3-7H,2H2,1H3;1-2H3/b17-14-;;;.
What are the key properties of 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one?
1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one has a molecular weight of 687.92 g/mol, XLogP of 9.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-methylbenzene;ethylbenzene;N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide;propan-2-one is sourced from PubChem (CID 144709258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).