1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine

C20H25N5O — CID 172718768

IUPAC1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C20H25N5O/c1-25(2)17(13-16-9-5-4-6-10-16)14-22-20(23-15-21)24-18-11-7-8-12-19(18)26-3/h4-12,17H,13-14H2,1-3H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyGFHAAFBEOPNZLS-KRWDZBQOSA-N
MW351.45 g/mol
LogP2.71
Rot. Bonds7

About 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine

1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine (PubChem CID 172718768) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine
PubChem CID172718768
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C20H25N5O/c1-25(2)17(13-16-9-5-4-6-10-16)14-22-20(23-15-21)24-18-11-7-8-12-19(18)26-3/h4-12,17H,13-14H2,1-3H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyGFHAAFBEOPNZLS-KRWDZBQOSA-N
XLogP2.71
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine (CID 172718768) is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N.
What is the InChIKey of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine?
The InChIKey is GFHAAFBEOPNZLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O/c1-25(2)17(13-16-9-5-4-6-10-16)14-22-20(23-15-21)24-18-11-7-8-12-19(18)26-3/h4-12,17H,13-14H2,1-3H3,(H2,22,23,24)/t17-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine?
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine has a molecular weight of 351.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 172718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).