[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium

C20H19ClN5O2+ — CID 57234082

IUPAC[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/[N+](C#N)=C(\N)Nc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/p+1/t17-,18+/m1/s1
InChIKeyUBMROZLFZMHQTR-MSOLQXFVSA-O
MW396.86 g/mol
LogP2.71
Rot. Bonds2

About [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium

[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium (PubChem CID 57234082) has the molecular formula C20H19ClN5O2+ and a molecular weight of 396.86 g/mol. Its IUPAC name is [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium.

Molecular Properties

Compound Name[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium
PubChem CID57234082
Molecular FormulaC20H19ClN5O2+
Molecular Weight396.86 g/mol
Exact Mass396.12
IUPAC Name[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/[N+](C#N)=C(\N)Nc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/p+1/t17-,18+/m1/s1
InChIKeyUBMROZLFZMHQTR-MSOLQXFVSA-O
XLogP2.71
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.71
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835250
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 15680865
(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835207
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 10047383

Frequently Asked Questions

What is the IUPAC name of [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium?
The IUPAC name of [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium (CID 57234082) is [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium.
What is the SMILES notation for [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium?
The canonical SMILES for [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium is CC1(C)Oc2ccc(C#N)cc2[C@@H](/[N+](C#N)=C(\N)Nc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium?
The InChIKey is UBMROZLFZMHQTR-MSOLQXFVSA-O. The full InChI is InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/p+1/t17-,18+/m1/s1.
What are the key properties of [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium?
[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium has a molecular weight of 396.86 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium is sourced from PubChem (CID 57234082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).