4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate

C22H23ClN4O3 — CID 73013742

IUPAC4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O.O
InChIInChI=1S/C22H21ClN4O2.H2O/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16;/h3-11,20-21,28H,13H2,1-2H3,(H,25,26);1H2
InChIKeyRCLXBVFUOWWRDT-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.39
Rot. Bonds4

About 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate

4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate (PubChem CID 73013742) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate.

Molecular Properties

Compound Name4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate
PubChem CID73013742
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O.O
InChIInChI=1S/C22H21ClN4O2.H2O/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16;/h3-11,20-21,28H,13H2,1-2H3,(H,25,26);1H2
InChIKeyRCLXBVFUOWWRDT-UHFFFAOYSA-N
XLogP3.39
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate?
The IUPAC name of 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate (CID 73013742) is 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate.
What is the SMILES notation for 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate?
The canonical SMILES for 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate is CC1(C)Oc2ccc(C#N)cc2C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O.O.
What is the InChIKey of 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate?
The InChIKey is RCLXBVFUOWWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2.H2O/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16;/h3-11,20-21,28H,13H2,1-2H3,(H,25,26);1H2.
What are the key properties of 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate?
4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate has a molecular weight of 426.90 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile;hydrate is sourced from PubChem (CID 73013742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).