1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine

C21H21N5O2 — CID 10452094

IUPAC1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-7-15(8-5-13)25-20(24-12-23)26-18-16-10-14(11-22)6-9-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25,26)/t18-,19+/m1/s1
InChIKeyXGDPAEGIYMKRMR-MOPGFXCFSA-N
MW375.43 g/mol
LogP2.98
Rot. Bonds2

About 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine

1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine (PubChem CID 10452094) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine
PubChem CID10452094
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-7-15(8-5-13)25-20(24-12-23)26-18-16-10-14(11-22)6-9-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25,26)/t18-,19+/m1/s1
InChIKeyXGDPAEGIYMKRMR-MOPGFXCFSA-N
XLogP2.98
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.98
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-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine?
The IUPAC name of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine (CID 10452094) is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine is Cc1ccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1.
What is the InChIKey of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine?
The InChIKey is XGDPAEGIYMKRMR-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-4-7-15(8-5-13)25-20(24-12-23)26-18-16-10-14(11-22)6-9-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25,26)/t18-,19+/m1/s1.
What are the key properties of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine?
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine has a molecular weight of 375.43 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(4-methylphenyl)guanidine is sourced from PubChem (CID 10452094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).