1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide

C18H28IN5O2 — CID 110029121

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(N2CCOC2=O)cc1.I
InChIInChI=1S/C18H27N5O2.HI/c1-2-22-9-3-4-16(22)13-21-17(19)20-12-14-5-7-15(8-6-14)23-10-11-25-18(23)24;/h5-8,16H,2-4,9-13H2,1H3,(H3,19,20,21);1H
InChIKeyKTROVXNQZHRLCF-UHFFFAOYSA-N
MW473.36 g/mol
LogP2.15
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110029121) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110029121
Molecular FormulaC18H28IN5O2
Molecular Weight473.36 g/mol
Exact Mass473.13
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(N2CCOC2=O)cc1.I
InChIInChI=1S/C18H27N5O2.HI/c1-2-22-9-3-4-16(22)13-21-17(19)20-12-14-5-7-15(8-6-14)23-10-11-25-18(23)24;/h5-8,16H,2-4,9-13H2,1H3,(H3,19,20,21);1H
InChIKeyKTROVXNQZHRLCF-UHFFFAOYSA-N
XLogP2.15
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110029122
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111066315
1-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067284
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide (CID 110029121) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(N2CCOC2=O)cc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KTROVXNQZHRLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-2-22-9-3-4-16(22)13-21-17(19)20-12-14-5-7-15(8-6-14)23-10-11-25-18(23)24;/h5-8,16H,2-4,9-13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110029121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).