1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

C19H29BrN4O — CID 111994831

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H29BrN4O/c1-2-21-18(22-14-19(25)10-5-6-11-19)23-15-9-12-24(13-15)17-8-4-3-7-16(17)20/h3-4,7-8,15,25H,2,5-6,9-14H2,1H3,(H2,21,22,23)
InChIKeyOGGYMVGFOIMUNU-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.89
Rot. Bonds5

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111994831) has the molecular formula C19H29BrN4O and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID111994831
Molecular FormulaC19H29BrN4O
Molecular Weight409.37 g/mol
Exact Mass408.15
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H29BrN4O/c1-2-21-18(22-14-19(25)10-5-6-11-19)23-15-9-12-24(13-15)17-8-4-3-7-16(17)20/h3-4,7-8,15,25H,2,5-6,9-14H2,1H3,(H2,21,22,23)
InChIKeyOGGYMVGFOIMUNU-UHFFFAOYSA-N
XLogP2.89
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
CID 111922261
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995405
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111922492
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 109463949
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111922691
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994159
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (CID 111994831) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is OGGYMVGFOIMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O/c1-2-21-18(22-14-19(25)10-5-6-11-19)23-15-9-12-24(13-15)17-8-4-3-7-16(17)20/h3-4,7-8,15,25H,2,5-6,9-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 409.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).