2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide

C23H31N5O5S — CID 23733608

IUPAC2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
SMILESCCCS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C23H31N5O5S/c1-3-13-34(31,32)28-12-11-27(23(30)26-19-7-9-20(33-2)10-8-19)22(28)21(29)25-16-18-6-4-5-17(14-18)15-24/h4-10,14,22H,3,11-13,15-16,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPDIXTQREDGXXRC-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.69
Rot. Bonds9

About 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide

2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide (PubChem CID 23733608) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
PubChem CID23733608
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
SMILESCCCS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C23H31N5O5S/c1-3-13-34(31,32)28-12-11-27(23(30)26-19-7-9-20(33-2)10-8-19)22(28)21(29)25-16-18-6-4-5-17(14-18)15-24/h4-10,14,22H,3,11-13,15-16,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPDIXTQREDGXXRC-UHFFFAOYSA-N
XLogP1.69
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23797114
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
CID 23733168
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
methyl N-[4-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]carbamate
CID 55880907
2-N-(4-aminocyclohexyl)-1-N-(4-methoxyphenyl)-3-naphthalen-2-ylsulfonylimidazolidine-1,2-dicarboxamide
CID 23828128
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-propylsulfonylimidazolidine-2-carboxamide
CID 23821148
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
CID 23821587
phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
CID 23968268
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23853637
(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-N-phenylimidazolidine-1-carboxamide
CID 41301101
N-(3-methoxyphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240451

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide (CID 23733608) is 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide is CCCS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)C1C(=O)NCc1cccc(CN)c1.
What is the InChIKey of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The InChIKey is PDIXTQREDGXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-3-13-34(31,32)28-12-11-27(23(30)26-19-7-9-20(33-2)10-8-19)22(28)21(29)25-16-18-6-4-5-17(14-18)15-24/h4-10,14,22H,3,11-13,15-16,24H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide has a molecular weight of 489.60 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide is sourced from PubChem (CID 23733608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).