N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H31IN4O3S — CID 111941922

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C18H30N4O3S.HI/c1-5-19-18(20-13-12-17(23)22(6-2)7-3)21-14-15-8-10-16(11-9-15)26(4,24)25;/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyUPXRWKZPJQGDEF-UHFFFAOYSA-N
MW510.44 g/mol
LogP2.02
Rot. Bonds9

About N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111941922) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111941922
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C18H30N4O3S.HI/c1-5-19-18(20-13-12-17(23)22(6-2)7-3)21-14-15-8-10-16(11-9-15)26(4,24)25;/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyUPXRWKZPJQGDEF-UHFFFAOYSA-N
XLogP2.02
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941780
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
CID 86781119
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111941922) is N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is UPXRWKZPJQGDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-5-19-18(20-13-12-17(23)22(6-2)7-3)21-14-15-8-10-16(11-9-15)26(4,24)25;/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).