N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C20H31N5O — CID 111918331

IUPACN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31N5O/c1-21-20(23-13-12-22-19(26)16-7-3-2-4-8-16)24-17-11-14-25(15-17)18-9-5-6-10-18/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyBTELLXUIDZMZLN-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.60
Rot. Bonds6

About N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111918331) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111918331
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31N5O/c1-21-20(23-13-12-22-19(26)16-7-3-2-4-8-16)24-17-11-14-25(15-17)18-9-5-6-10-18/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyBTELLXUIDZMZLN-UHFFFAOYSA-N
XLogP1.60
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111919185
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111919184
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111918627
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111919433
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111918613
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111919197
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111918331) is N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BTELLXUIDZMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-21-20(23-13-12-22-19(26)16-7-3-2-4-8-16)24-17-11-14-25(15-17)18-9-5-6-10-18/h2-4,7-8,17-18H,5-6,9-15H2,1H3,(H,22,26)(H2,21,23,24).
What are the key properties of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 357.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).