1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C19H21ClIN5O — CID 111079572

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc3ccccc3n2)cc1Cl.I
InChIInChI=1S/C19H20ClN5O.HI/c1-26-17-8-7-14(12-15(17)20)24-19(21)23-11-10-22-18-9-6-13-4-2-3-5-16(13)25-18;/h2-9,12H,10-11H2,1H3,(H,22,25)(H3,21,23,24);1H
InChIKeySBVVLHVFXNAGCI-UHFFFAOYSA-N
MW497.77 g/mol
LogP4.35
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111079572) has the molecular formula C19H21ClIN5O and a molecular weight of 497.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111079572
Molecular FormulaC19H21ClIN5O
Molecular Weight497.77 g/mol
Exact Mass497.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc3ccccc3n2)cc1Cl.I
InChIInChI=1S/C19H20ClN5O.HI/c1-26-17-8-7-14(12-15(17)20)24-19(21)23-11-10-22-18-9-6-13-4-2-3-5-16(13)25-18;/h2-9,12H,10-11H2,1H3,(H,22,25)(H3,21,23,24);1H
InChIKeySBVVLHVFXNAGCI-UHFFFAOYSA-N
XLogP4.35
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079534
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800908
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111074256

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111079572) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCNc2ccc3ccccc3n2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is SBVVLHVFXNAGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.HI/c1-26-17-8-7-14(12-15(17)20)24-19(21)23-11-10-22-18-9-6-13-4-2-3-5-16(13)25-18;/h2-9,12H,10-11H2,1H3,(H,22,25)(H3,21,23,24);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 497.77 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111079572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).