ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide

C42H56N4O4 — CID 142063225

IUPACethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide
SMILESC=CCc1cccc(C)c1.CC.CC.COC.[H]/N=C(\N)c1cccc(CC(C=O)C2CCCN2C(=O)c2ccc(-c3cc[nH]c(=O)c3)cc2)c1
InChIInChI=1S/C26H26N4O3.C10H12.C2H6O.2C2H6/c27-25(28)21-4-1-3-17(13-21)14-22(16-31)23-5-2-12-30(23)26(33)19-8-6-18(7-9-19)20-10-11-29-24(32)15-20;1-3-5-10-7-4-6-9(2)8-10;1-3-2;2*1-2/h1,3-4,6-11,13,15-16,22-23H,2,5,12,14H2,(H3,27,28)(H,29,32);3-4,6-8H,1,5H2,2H3;1-2H3;2*1-2H3
InChIKeyVJCWBHDGFARUMK-UHFFFAOYSA-N
MW680.93 g/mol
LogP8.03
Rot. Bonds9

About ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide

ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide (PubChem CID 142063225) has the molecular formula C42H56N4O4 and a molecular weight of 680.93 g/mol. Its IUPAC name is ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide.

Molecular Properties

Compound Nameethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide
PubChem CID142063225
Molecular FormulaC42H56N4O4
Molecular Weight680.93 g/mol
Exact Mass680.43
IUPAC Nameethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide
SMILESC=CCc1cccc(C)c1.CC.CC.COC.[H]/N=C(\N)c1cccc(CC(C=O)C2CCCN2C(=O)c2ccc(-c3cc[nH]c(=O)c3)cc2)c1
InChIInChI=1S/C26H26N4O3.C10H12.C2H6O.2C2H6/c27-25(28)21-4-1-3-17(13-21)14-22(16-31)23-5-2-12-30(23)26(33)19-8-6-18(7-9-19)20-10-11-29-24(32)15-20;1-3-5-10-7-4-6-9(2)8-10;1-3-2;2*1-2/h1,3-4,6-11,13,15-16,22-23H,2,5,12,14H2,(H3,27,28)(H,29,32);3-4,6-8H,1,5H2,2H3;1-2H3;2*1-2H3
InChIKeyVJCWBHDGFARUMK-UHFFFAOYSA-N
XLogP8.03
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide?
The IUPAC name of ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide (CID 142063225) is ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide.
What is the SMILES notation for ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide?
The canonical SMILES for ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide is C=CCc1cccc(C)c1.CC.CC.COC.[H]/N=C(\N)c1cccc(CC(C=O)C2CCCN2C(=O)c2ccc(-c3cc[nH]c(=O)c3)cc2)c1.
What is the InChIKey of ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide?
The InChIKey is VJCWBHDGFARUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C10H12.C2H6O.2C2H6/c27-25(28)21-4-1-3-17(13-21)14-22(16-31)23-5-2-12-30(23)26(33)19-8-6-18(7-9-19)20-10-11-29-24(32)15-20;1-3-5-10-7-4-6-9(2)8-10;1-3-2;2*1-2/h1,3-4,6-11,13,15-16,22-23H,2,5,12,14H2,(H3,27,28)(H,29,32);3-4,6-8H,1,5H2,2H3;1-2H3;2*1-2H3.
What are the key properties of ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide?
ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide has a molecular weight of 680.93 g/mol, XLogP of 8.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 142063225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).