2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide

C20H33N5O — CID 111411407

IUPAC2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H33N5O/c1-3-11-22-19(26)15-24-20(21-2)23-14-17-7-9-18(10-8-17)16-25-12-5-4-6-13-25/h7-10H,3-6,11-16H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyMKJMYJFKAQCCQV-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.86
Rot. Bonds8

About 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide

2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 111411407) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID111411407
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H33N5O/c1-3-11-22-19(26)15-24-20(21-2)23-14-17-7-9-18(10-8-17)16-25-12-5-4-6-13-25/h7-10H,3-6,11-16H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyMKJMYJFKAQCCQV-UHFFFAOYSA-N
XLogP1.86
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
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

2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111393925
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111411071
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227311
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide (CID 111411407) is 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is MKJMYJFKAQCCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-11-22-19(26)15-24-20(21-2)23-14-17-7-9-18(10-8-17)16-25-12-5-4-6-13-25/h7-10H,3-6,11-16H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 359.52 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111411407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).