[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium

C23H29ClN3O3S+ — CID 160838637

IUPAC[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium
SMILESCCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(S[N+](C)=O)cc2)C1
InChIInChI=1S/C23H29ClN3O3S/c1-3-30-23(28)27-13-12-20(17-27)16-26(14-18-4-8-21(24)9-5-18)15-19-6-10-22(11-7-19)31-25(2)29/h4-11,20H,3,12-17H2,1-2H3/q+1
InChIKeyJNOQJNKYSAGXPK-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.24
Rot. Bonds9

About [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium

[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium (PubChem CID 160838637) has the molecular formula C23H29ClN3O3S+ and a molecular weight of 463.02 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium
PubChem CID160838637
Molecular FormulaC23H29ClN3O3S+
Molecular Weight463.02 g/mol
Exact Mass462.16
IUPAC Name[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium
SMILESCCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(S[N+](C)=O)cc2)C1
InChIInChI=1S/C23H29ClN3O3S/c1-3-30-23(28)27-13-12-20(17-27)16-26(14-18-4-8-21(24)9-5-18)15-19-6-10-22(11-7-19)31-25(2)29/h4-11,20H,3,12-17H2,1-2H3/q+1
InChIKeyJNOQJNKYSAGXPK-UHFFFAOYSA-N
XLogP5.24
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium with MolForge

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Related Compounds

tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate
CID 66758743
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
ethyl 4-(4-chloro-N-[2-(4-methoxyphenyl)acetyl]anilino)piperidine-1-carboxylate
CID 23339060
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium?
The IUPAC name of [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium (CID 160838637) is [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium.
What is the SMILES notation for [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium?
The canonical SMILES for [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium is CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(S[N+](C)=O)cc2)C1.
What is the InChIKey of [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium?
The InChIKey is JNOQJNKYSAGXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN3O3S/c1-3-30-23(28)27-13-12-20(17-27)16-26(14-18-4-8-21(24)9-5-18)15-19-6-10-22(11-7-19)31-25(2)29/h4-11,20H,3,12-17H2,1-2H3/q+1.
What are the key properties of [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium?
[4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium has a molecular weight of 463.02 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)methyl-[(1-ethoxycarbonylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]sulfanyl-methyl-oxoazanium is sourced from PubChem (CID 160838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).