1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene

C20H26N2O4S — CID 174898521

IUPAC1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N(C)C)S(=O)O)cc1
InChIInChI=1S/C20H26N2O4S/c1-21(2)19(17-7-5-4-6-8-17)13-14-22(27(24)25)15-16-9-11-18(12-10-16)20(23)26-3/h4-12,19H,13-15H2,1-3H3,(H,24,25)
InChIKeyQQLJTVWFBYUQBL-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.10
Rot. Bonds9

About 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene

1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene (PubChem CID 174898521) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene.

Molecular Properties

Compound Name1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene
PubChem CID174898521
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N(C)C)S(=O)O)cc1
InChIInChI=1S/C20H26N2O4S/c1-21(2)19(17-7-5-4-6-8-17)13-14-22(27(24)25)15-16-9-11-18(12-10-16)20(23)26-3/h4-12,19H,13-15H2,1-3H3,(H,24,25)
InChIKeyQQLJTVWFBYUQBL-UHFFFAOYSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
CID 175126809
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene?
The IUPAC name of 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene (CID 174898521) is 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene.
What is the SMILES notation for 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene?
The canonical SMILES for 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene is COC(=O)c1ccc(CN(CCC(c2ccccc2)N(C)C)S(=O)O)cc1.
What is the InChIKey of 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene?
The InChIKey is QQLJTVWFBYUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-21(2)19(17-7-5-4-6-8-17)13-14-22(27(24)25)15-16-9-11-18(12-10-16)20(23)26-3/h4-12,19H,13-15H2,1-3H3,(H,24,25).
What are the key properties of 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene?
1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene has a molecular weight of 390.51 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene is sourced from PubChem (CID 174898521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).