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

C23H31N5O4S — CID 23797114

IUPAC2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
SMILESCCCS(=O)(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C23H31N5O4S/c1-3-12-33(31,32)28-11-10-27(23(30)26-20-9-4-6-17(2)13-20)22(28)21(29)25-16-19-8-5-7-18(14-19)15-24/h4-9,13-14,22H,3,10-12,15-16,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyAGYJTROWDWHVNB-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.99
Rot. Bonds8

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

2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide (PubChem CID 23797114) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
PubChem CID23797114
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
SMILESCCCS(=O)(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C23H31N5O4S/c1-3-12-33(31,32)28-11-10-27(23(30)26-20-9-4-6-17(2)13-20)22(28)21(29)25-16-19-8-5-7-18(14-19)15-24/h4-9,13-14,22H,3,10-12,15-16,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyAGYJTROWDWHVNB-UHFFFAOYSA-N
XLogP1.99
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23733608
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23853637
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23907719
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131
3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23763572
1-acetyl-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-methylbenzoyl)imidazolidine-2-carboxamide
CID 23797254
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
CID 23734786
N-[3-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903591
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
CID 23733168
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]imidazolidine-2-carboxamide
CID 23959792
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55893300
1-propylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55978346

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide (CID 23797114) is 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide is CCCS(=O)(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NCc1cccc(CN)c1.
What is the InChIKey of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
The InChIKey is AGYJTROWDWHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-3-12-33(31,32)28-11-10-27(23(30)26-20-9-4-6-17(2)13-20)22(28)21(29)25-16-19-8-5-7-18(14-19)15-24/h4-9,13-14,22H,3,10-12,15-16,24H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide?
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide has a molecular weight of 473.60 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide is sourced from PubChem (CID 23797114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).