N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C22H35N5O — CID 111919433

IUPACN-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H35N5O/c1-23-22(25-19-13-15-27(17-19)20-10-6-7-11-20)24-14-12-21(28)26(2)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyXQNLAVYAKWZDIG-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.22
Rot. Bonds7

About N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111919433) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111919433
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H35N5O/c1-23-22(25-19-13-15-27(17-19)20-10-6-7-11-20)24-14-12-21(28)26(2)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyXQNLAVYAKWZDIG-UHFFFAOYSA-N
XLogP2.22
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111918613
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111528662
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150604
N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111568195
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111919197

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111919433) is N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is XQNLAVYAKWZDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-23-22(25-19-13-15-27(17-19)20-10-6-7-11-20)24-14-12-21(28)26(2)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H2,23,24,25).
What are the key properties of N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 385.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111919433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).