ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine

C29H41N3O2S — CID 144711789

IUPACethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine
SMILESC=O.CC.CN.CN(Cc1ccccc1)Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1
InChIInChI=1S/C25H28N2OS.C2H6.CH5N.CH2O/c1-26(19-21-5-3-2-4-6-21)20-22-7-9-23(10-8-22)24-11-13-25(14-12-24)29-27-15-17-28-18-16-27;3*1-2/h2-14H,15-20H2,1H3;1-2H3;2H2,1H3;1H2
InChIKeyICVILUVLAUUVLO-UHFFFAOYSA-N
MW495.73 g/mol
LogP5.74
Rot. Bonds7

About ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine

ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine (PubChem CID 144711789) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound Nameethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine
PubChem CID144711789
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Nameethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine
SMILESC=O.CC.CN.CN(Cc1ccccc1)Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1
InChIInChI=1S/C25H28N2OS.C2H6.CH5N.CH2O/c1-26(19-21-5-3-2-4-6-21)20-22-7-9-23(10-8-22)24-11-13-25(14-12-24)29-27-15-17-28-18-16-27;3*1-2/h2-14H,15-20H2,1H3;1-2H3;2H2,1H3;1H2
InChIKeyICVILUVLAUUVLO-UHFFFAOYSA-N
XLogP5.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine?
The IUPAC name of ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine (CID 144711789) is ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine is C=O.CC.CN.CN(Cc1ccccc1)Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.
What is the InChIKey of ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine?
The InChIKey is ICVILUVLAUUVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS.C2H6.CH5N.CH2O/c1-26(19-21-5-3-2-4-6-21)20-22-7-9-23(10-8-22)24-11-13-25(14-12-24)29-27-15-17-28-18-16-27;3*1-2/h2-14H,15-20H2,1H3;1-2H3;2H2,1H3;1H2.
What are the key properties of ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine?
ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine has a molecular weight of 495.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 144711789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).