N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C23H31N5OS — CID 111299151

IUPACN-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C23H31N5OS/c1-24-22(27(2)17-18-9-11-21(30-3)12-10-18)25-16-19-7-6-8-20(15-19)26-23(29)28-13-4-5-14-28/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyPDZVSYCUXORUQR-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.24
Rot. Bonds6

About N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111299151) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111299151
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC NameN-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C23H31N5OS/c1-24-22(27(2)17-18-9-11-21(30-3)12-10-18)25-16-19-7-6-8-20(15-19)26-23(29)28-13-4-5-14-28/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyPDZVSYCUXORUQR-UHFFFAOYSA-N
XLogP4.24
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110952025
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111299065
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111311135
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111298951
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743688

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111299151) is N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is C/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PDZVSYCUXORUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-24-22(27(2)17-18-9-11-21(30-3)12-10-18)25-16-19-7-6-8-20(15-19)26-23(29)28-13-4-5-14-28/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111299151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).