2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

C21H32IN5O — CID 109375956

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C21H31N5O.HI/c1-2-22-21(23-12-15-9-10-26(14-15)17-7-8-17)24-13-16-11-20(27)25-19-6-4-3-5-18(16)19;/h3-6,15-17H,2,7-14H2,1H3,(H,25,27)(H2,22,23,24);1H
InChIKeyDZWKTADBOGCFFT-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.77
Rot. Bonds6

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109375956) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109375956
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCC1CC(=O)Nc2ccccc21.I
InChIInChI=1S/C21H31N5O.HI/c1-2-22-21(23-12-15-9-10-26(14-15)17-7-8-17)24-13-16-11-20(27)25-19-6-4-3-5-18(16)19;/h3-6,15-17H,2,7-14H2,1H3,(H,25,27)(H2,22,23,24);1H
InChIKeyDZWKTADBOGCFFT-UHFFFAOYSA-N
XLogP2.77
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109375898
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 109376030
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109375977
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583131
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 109376035
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine
CID 111390149
1-[4-[[[ethylamino-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 109375951
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 109375956) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C2CC2)C1)NCC1CC(=O)Nc2ccccc21.I.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DZWKTADBOGCFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-2-22-21(23-12-15-9-10-26(14-15)17-7-8-17)24-13-16-11-20(27)25-19-6-4-3-5-18(16)19;/h3-6,15-17H,2,7-14H2,1H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).