N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide

C20H33N5O3S — CID 111385780

IUPACN-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H33N5O3S/c1-20(2,3)24-18(26)15-23-19(21-4)22-14-16-8-10-17(11-9-16)29(27,28)25-12-6-5-7-13-25/h8-11H,5-7,12-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyCSXCNRDIFOTSDW-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.44
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111385780) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111385780
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H33N5O3S/c1-20(2,3)24-18(26)15-23-19(21-4)22-14-16-8-10-17(11-9-16)29(27,28)25-12-6-5-7-13-25/h8-11H,5-7,12-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyCSXCNRDIFOTSDW-UHFFFAOYSA-N
XLogP1.44
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.44
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

N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382654
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111385780) is N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is CSXCNRDIFOTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-20(2,3)24-18(26)15-23-19(21-4)22-14-16-8-10-17(11-9-16)29(27,28)25-12-6-5-7-13-25/h8-11H,5-7,12-15H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 423.58 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).