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

C18H23N5O2 — CID 88512219

IUPAC2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCCCC/N=C(\NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C18H23N5O2/c1-4-5-8-21-17(22-11-20)23-15-13-9-12(10-19)6-7-14(13)25-18(2,3)16(15)24/h6-7,9,15-16,24H,4-5,8H2,1-3H3,(H2,21,22,23)/t15-,16+/m1/s1
InChIKeyQTYXDZJPINECHD-CVEARBPZSA-N
MW341.42 g/mol
LogP1.95
Rot. Bonds4

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

2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 88512219) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
PubChem CID88512219
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCCCC/N=C(\NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C18H23N5O2/c1-4-5-8-21-17(22-11-20)23-15-13-9-12(10-19)6-7-14(13)25-18(2,3)16(15)24/h6-7,9,15-16,24H,4-5,8H2,1-3H3,(H2,21,22,23)/t15-,16+/m1/s1
InChIKeyQTYXDZJPINECHD-CVEARBPZSA-N
XLogP1.95
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (CID 88512219) is 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is CCCC/N=C(\NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is QTYXDZJPINECHD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-5-8-21-17(22-11-20)23-15-13-9-12(10-19)6-7-14(13)25-18(2,3)16(15)24/h6-7,9,15-16,24H,4-5,8H2,1-3H3,(H2,21,22,23)/t15-,16+/m1/s1.
What are the key properties of 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 341.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 88512219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).