ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one

C38H55N3O3 — CID 143228851

IUPACethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one
SMILESC=C(CCC(=O)CC(C)C)CC(C)(C)C.CC.CNC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O2.C14H26O.C2H6/c1-13-9-14(2)20(15(3)10-13)25-22(27)24-19-12-17-8-6-5-7-16(17)11-18(19)21(26)23-4;1-11(2)9-13(15)8-7-12(3)10-14(4,5)6;1-2/h5-12H,1-4H3,(H,23,26)(H2,24,25,27);11H,3,7-10H2,1-2,4-6H3;1-2H3
InChIKeyZTICFXCCRIMZFX-UHFFFAOYSA-N
MW601.88 g/mol
LogP10.17
Rot. Bonds9

About ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one

ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one (PubChem CID 143228851) has the molecular formula C38H55N3O3 and a molecular weight of 601.88 g/mol. Its IUPAC name is ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one.

Molecular Properties

Compound Nameethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one
PubChem CID143228851
Molecular FormulaC38H55N3O3
Molecular Weight601.88 g/mol
Exact Mass601.42
IUPAC Nameethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one
SMILESC=C(CCC(=O)CC(C)C)CC(C)(C)C.CC.CNC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O2.C14H26O.C2H6/c1-13-9-14(2)20(15(3)10-13)25-22(27)24-19-12-17-8-6-5-7-16(17)11-18(19)21(26)23-4;1-11(2)9-13(15)8-7-12(3)10-14(4,5)6;1-2/h5-12H,1-4H3,(H,23,26)(H2,24,25,27);11H,3,7-10H2,1-2,4-6H3;1-2H3
InChIKeyZTICFXCCRIMZFX-UHFFFAOYSA-N
XLogP10.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one?
The IUPAC name of ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one (CID 143228851) is ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one.
What is the SMILES notation for ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one?
The canonical SMILES for ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one is C=C(CCC(=O)CC(C)C)CC(C)(C)C.CC.CNC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one?
The InChIKey is ZTICFXCCRIMZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C14H26O.C2H6/c1-13-9-14(2)20(15(3)10-13)25-22(27)24-19-12-17-8-6-5-7-16(17)11-18(19)21(26)23-4;1-11(2)9-13(15)8-7-12(3)10-14(4,5)6;1-2/h5-12H,1-4H3,(H,23,26)(H2,24,25,27);11H,3,7-10H2,1-2,4-6H3;1-2H3.
What are the key properties of ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one?
ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one has a molecular weight of 601.88 g/mol, XLogP of 10.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide;2,9,9-trimethyl-7-methylidenedecan-4-one is sourced from PubChem (CID 143228851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).