N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide

C22H30N4OS — CID 111676950

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C22H30N4OS/c1-18(28-20-12-8-5-9-13-20)16-25-22(23-2)24-15-14-21(27)26(3)17-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyFTQPANNSDHAWLD-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.38
Rot. Bonds9

About N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide

N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111676950) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111676950
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C22H30N4OS/c1-18(28-20-12-8-5-9-13-20)16-25-22(23-2)24-15-14-21(27)26(3)17-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyFTQPANNSDHAWLD-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.38
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-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-N-methyl-3-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]propanamide
CID 110949232
N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111236635
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111930887
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111681311
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111266055
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide (CID 111676950) is N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCC(C)Sc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is FTQPANNSDHAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-18(28-20-12-8-5-9-13-20)16-25-22(23-2)24-15-14-21(27)26(3)17-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide?
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 398.58 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).