1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine

C21H27N5O2 — CID 172764535

IUPAC1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccc(O)cc2)N(C)C)cc1
InChIInChI=1S/C21H27N5O2/c1-26(2)18(12-16-4-8-19(27)9-5-16)14-24-21(25-15-22)23-13-17-6-10-20(28-3)11-7-17/h4-11,18,27H,12-14H2,1-3H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyMDCIOJJIDDKZGN-SFHVURJKSA-N
MW381.48 g/mol
LogP2.09
Rot. Bonds8

About 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 172764535) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID172764535
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccc(O)cc2)N(C)C)cc1
InChIInChI=1S/C21H27N5O2/c1-26(2)18(12-16-4-8-19(27)9-5-16)14-24-21(25-15-22)23-13-17-6-10-20(28-3)11-7-17/h4-11,18,27H,12-14H2,1-3H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyMDCIOJJIDDKZGN-SFHVURJKSA-N
XLogP2.09
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 172764535) is 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\NC#N)NC[C@H](Cc2ccc(O)cc2)N(C)C)cc1.
What is the InChIKey of 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is MDCIOJJIDDKZGN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-26(2)18(12-16-4-8-19(27)9-5-16)14-24-21(25-15-22)23-13-17-6-10-20(28-3)11-7-17/h4-11,18,27H,12-14H2,1-3H3,(H2,23,24,25)/t18-/m0/s1.
What are the key properties of 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 172764535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).