1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine

C13H17Cl2N3O — CID 122082473

IUPAC1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O/c1-19-5-4-17-13(16)18-12-7-10(12)9-3-2-8(14)6-11(9)15/h2-3,6,10,12H,4-5,7H2,1H3,(H3,16,17,18)/t10-,12+/m0/s1
InChIKeyKVITTZCKOCNWEB-CMPLNLGQSA-N
MW302.21 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine

1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine (PubChem CID 122082473) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine
PubChem CID122082473
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O/c1-19-5-4-17-13(16)18-12-7-10(12)9-3-2-8(14)6-11(9)15/h2-3,6,10,12H,4-5,7H2,1H3,(H3,16,17,18)/t10-,12+/m0/s1
InChIKeyKVITTZCKOCNWEB-CMPLNLGQSA-N
XLogP2.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine (CID 122082473) is 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\N)N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is KVITTZCKOCNWEB-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c1-19-5-4-17-13(16)18-12-7-10(12)9-3-2-8(14)6-11(9)15/h2-3,6,10,12H,4-5,7H2,1H3,(H3,16,17,18)/t10-,12+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine?
1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 302.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 122082473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).