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

C20H30ClN5O — CID 111919185

IUPAC4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H30ClN5O/c1-22-20(25-17-10-13-26(14-17)18-4-2-3-5-18)24-12-11-23-19(27)15-6-8-16(21)9-7-15/h6-9,17-18H,2-5,10-14H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyTXYBDQCIYDYZCG-UHFFFAOYSA-N
MW391.95 g/mol
LogP2.25
Rot. Bonds6

About 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111919185) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111919185
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H30ClN5O/c1-22-20(25-17-10-13-26(14-17)18-4-2-3-5-18)24-12-11-23-19(27)15-6-8-16(21)9-7-15/h6-9,17-18H,2-5,10-14H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyTXYBDQCIYDYZCG-UHFFFAOYSA-N
XLogP2.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.25
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;hydroiodide
CID 111919184
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119152610
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
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-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(1-cyclopropylpyrrolidin-3-yl)-2-methylguanidine
CID 119150301
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-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119150643

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111919185) is 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is TXYBDQCIYDYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O/c1-22-20(25-17-10-13-26(14-17)18-4-2-3-5-18)24-12-11-23-19(27)15-6-8-16(21)9-7-15/h6-9,17-18H,2-5,10-14H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 391.95 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).