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

C22H31N5O2 — CID 111411071

IUPACN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2/c1-23-22(26-16-21(28)24-15-20-6-5-13-29-20)25-14-18-7-9-19(10-8-18)17-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyZSKXIOIMQNRLLT-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.25
Rot. Bonds8

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

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111411071) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111411071
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2/c1-23-22(26-16-21(28)24-15-20-6-5-13-29-20)25-14-18-7-9-19(10-8-18)17-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyZSKXIOIMQNRLLT-UHFFFAOYSA-N
XLogP2.25
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.25
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-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111411407
2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111393925
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111123829
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326339
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide
CID 110982703
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012730

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111411071) is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is ZSKXIOIMQNRLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-23-22(26-16-21(28)24-15-20-6-5-13-29-20)25-14-18-7-9-19(10-8-18)17-27-11-3-2-4-12-27/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 397.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111411071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).