3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide

C21H32ClN5O2 — CID 111916961

IUPAC3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H32ClN5O2/c1-23-21(24-11-9-20(28)25-16-5-3-4-6-16)26-17-10-12-27(14-17)18-13-15(22)7-8-19(18)29-2/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyHKTSRTJAWDVCDE-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.54
Rot. Bonds7

About 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide

3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide (PubChem CID 111916961) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
PubChem CID111916961
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC Name3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H32ClN5O2/c1-23-21(24-11-9-20(28)25-16-5-3-4-6-16)26-17-10-12-27(14-17)18-13-15(22)7-8-19(18)29-2/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyHKTSRTJAWDVCDE-UHFFFAOYSA-N
XLogP2.54
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.54
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

propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine
CID 111917587
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111917252
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111917497

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide (CID 111916961) is 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide is C/N=C(\NCCC(=O)NC1CCCC1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HKTSRTJAWDVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O2/c1-23-21(24-11-9-20(28)25-16-5-3-4-6-16)26-17-10-12-27(14-17)18-13-15(22)7-8-19(18)29-2/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide has a molecular weight of 421.97 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 111916961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).