2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

C23H32N4O3S — CID 111613622

IUPAC2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H32N4O3S/c1-5-17(2)22(28)27-20-8-6-7-19(15-20)16-26-23(24-3)25-14-13-18-9-11-21(12-10-18)31(4,29)30/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyLRTUWUYEAKZSQW-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.98
Rot. Bonds9

About 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111613622) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111613622
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H32N4O3S/c1-5-17(2)22(28)27-20-8-6-7-19(15-20)16-26-23(24-3)25-14-13-18-9-11-21(12-10-18)31(4,29)30/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyLRTUWUYEAKZSQW-UHFFFAOYSA-N
XLogP2.98
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111613621
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111340080
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111717572
2-methyl-N-[3-[[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111970892
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614297
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111904275
2-methyl-N-[3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111688044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111613622) is 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is LRTUWUYEAKZSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-17(2)22(28)27-20-8-6-7-19(15-20)16-26-23(24-3)25-14-13-18-9-11-21(12-10-18)31(4,29)30/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 444.60 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111613622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).