ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide

C27H42N4O3 — CID 142961831

IUPACethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide
SMILESC=C(/N=C\C(=C/CC)C/N=C(\C)N(C)CCCCN(C=O)C(=O)c1ccccc1C)OC.CC
InChIInChI=1S/C25H36N4O3.C2H6/c1-7-12-23(18-27-22(4)32-6)17-26-21(3)28(5)15-10-11-16-29(19-30)25(31)24-14-9-8-13-20(24)2;1-2/h8-9,12-14,18-19H,4,7,10-11,15-17H2,1-3,5-6H3;1-2H3/b23-12-,26-21+,27-18-;
InChIKeyMVWXDBZHXPTBRJ-VKKWAUBHSA-N
MW470.66 g/mol
LogP5.28
Rot. Bonds13

About ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide

ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide (PubChem CID 142961831) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide.

Molecular Properties

Compound Nameethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide
PubChem CID142961831
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Nameethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide
SMILESC=C(/N=C\C(=C/CC)C/N=C(\C)N(C)CCCCN(C=O)C(=O)c1ccccc1C)OC.CC
InChIInChI=1S/C25H36N4O3.C2H6/c1-7-12-23(18-27-22(4)32-6)17-26-21(3)28(5)15-10-11-16-29(19-30)25(31)24-14-9-8-13-20(24)2;1-2/h8-9,12-14,18-19H,4,7,10-11,15-17H2,1-3,5-6H3;1-2H3/b23-12-,26-21+,27-18-;
InChIKeyMVWXDBZHXPTBRJ-VKKWAUBHSA-N
XLogP5.28
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-formyl-2-methyl-N-pentylbenzamide
CID 142115251
S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
CID 143191201
N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide
CID 142962100
N-[4-(4-tert-butylphenyl)-4-hydroxybutyl]-N-formyl-2-methylbenzamide
CID 166998810
N,2-dimethyl-N-propylbenzamide;ethane
CID 142246396
2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
CID 142997843
butane;carbanide;N-formyl-2-methyl-N-pentylbenzamide;methylbenzene;3-methylheptane;uranium(2+)
CID 176663351
2-methyl-N,N-dipentylbenzamide
CID 4576290
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
N-(3-aminopropyl)-N-[2-(2-methylphenyl)ethylcarbamoyl]formamide
CID 108899749
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
ethane;1-methyl-2-[(E)-pent-2-en-2-yl]benzene;[(E)-pent-2-en-2-yl]benzene
CID 142163032

Frequently Asked Questions

What is the IUPAC name of ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide?
The IUPAC name of ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide (CID 142961831) is ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide.
What is the SMILES notation for ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide?
The canonical SMILES for ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide is C=C(/N=C\C(=C/CC)C/N=C(\C)N(C)CCCCN(C=O)C(=O)c1ccccc1C)OC.CC.
What is the InChIKey of ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide?
The InChIKey is MVWXDBZHXPTBRJ-VKKWAUBHSA-N. The full InChI is InChI=1S/C25H36N4O3.C2H6/c1-7-12-23(18-27-22(4)32-6)17-26-21(3)28(5)15-10-11-16-29(19-30)25(31)24-14-9-8-13-20(24)2;1-2/h8-9,12-14,18-19H,4,7,10-11,15-17H2,1-3,5-6H3;1-2H3/b23-12-,26-21+,27-18-;.
What are the key properties of ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide?
ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide has a molecular weight of 470.66 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-formyl-N-[4-[[N-[(Z)-2-[(Z)-1-methoxyethenyliminomethyl]pent-2-enyl]-C-methylcarbonimidoyl]-methylamino]butyl]-2-methylbenzamide is sourced from PubChem (CID 142961831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).