4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine

C24H34N4O2S — CID 143247761

IUPAC4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine
SMILESC/N=C/Nc1ccc(NC(=O)c2ccc(OC3CCCCC3)cc2)cc1S.CN(C)C
InChIInChI=1S/C21H25N3O2S.C3H9N/c1-22-14-23-19-12-9-16(13-20(19)27)24-21(25)15-7-10-18(11-8-15)26-17-5-3-2-4-6-17;1-4(2)3/h7-14,17,27H,2-6H2,1H3,(H,22,23)(H,24,25);1-3H3
InChIKeyOFJGBNMEQMQJJU-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.19
Rot. Bonds6

About 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine

4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine (PubChem CID 143247761) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine.

Molecular Properties

Compound Name4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine
PubChem CID143247761
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine
SMILESC/N=C/Nc1ccc(NC(=O)c2ccc(OC3CCCCC3)cc2)cc1S.CN(C)C
InChIInChI=1S/C21H25N3O2S.C3H9N/c1-22-14-23-19-12-9-16(13-20(19)27)24-21(25)15-7-10-18(11-8-15)26-17-5-3-2-4-6-17;1-4(2)3/h7-14,17,27H,2-6H2,1H3,(H,22,23)(H,24,25);1-3H3
InChIKeyOFJGBNMEQMQJJU-UHFFFAOYSA-N
XLogP5.19
TPSA65.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine?
The IUPAC name of 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine (CID 143247761) is 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine.
What is the SMILES notation for 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine?
The canonical SMILES for 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine is C/N=C/Nc1ccc(NC(=O)c2ccc(OC3CCCCC3)cc2)cc1S.CN(C)C.
What is the InChIKey of 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine?
The InChIKey is OFJGBNMEQMQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C3H9N/c1-22-14-23-19-12-9-16(13-20(19)27)24-21(25)15-7-10-18(11-8-15)26-17-5-3-2-4-6-17;1-4(2)3/h7-14,17,27H,2-6H2,1H3,(H,22,23)(H,24,25);1-3H3.
What are the key properties of 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine?
4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine has a molecular weight of 442.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-N-[4-(methyliminomethylamino)-3-sulfanylphenyl]benzamide;N,N-dimethylmethanamine is sourced from PubChem (CID 143247761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).