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

C22H29N5O — CID 172766939

IUPAC1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(CCN/C(=N/C[C@H](Cc2ccccc2)N(C)C)NC#N)c1
InChIInChI=1S/C22H29N5O/c1-27(2)20(14-18-8-5-4-6-9-18)16-25-22(26-17-23)24-13-12-19-10-7-11-21(15-19)28-3/h4-11,15,20H,12-14,16H2,1-3H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyMKZNPIRHSFZEDG-FQEVSTJZSA-N
MW379.51 g/mol
LogP2.43
Rot. Bonds9

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

1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 172766939) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID172766939
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(CCN/C(=N/C[C@H](Cc2ccccc2)N(C)C)NC#N)c1
InChIInChI=1S/C22H29N5O/c1-27(2)20(14-18-8-5-4-6-9-18)16-25-22(26-17-23)24-13-12-19-10-7-11-21(15-19)28-3/h4-11,15,20H,12-14,16H2,1-3H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyMKZNPIRHSFZEDG-FQEVSTJZSA-N
XLogP2.43
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.43
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-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine (CID 172766939) is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine is COc1cccc(CCN/C(=N/C[C@H](Cc2ccccc2)N(C)C)NC#N)c1.
What is the InChIKey of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is MKZNPIRHSFZEDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-27(2)20(14-18-8-5-4-6-9-18)16-25-22(26-17-23)24-13-12-19-10-7-11-21(15-19)28-3/h4-11,15,20H,12-14,16H2,1-3H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of 2.43, 9 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-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 172766939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).