4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

C22H25N3O — CID 91130293

IUPAC4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(C)(C)C)cc2)C1C#N
InChIInChI=1S/C22H25N3O/c1-22(2,3)15-8-6-14(7-9-15)20-17-11-10-16(25(4)5)12-19(17)26-21(24)18(20)13-23/h6-12,18,20,24H,1-5H3/b24-21-
InChIKeyKGOMXCWYFNHLRF-FLFQWRMESA-N
MW347.46 g/mol
LogP4.69
Rot. Bonds2

About 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91130293) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID91130293
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(C)(C)C)cc2)C1C#N
InChIInChI=1S/C22H25N3O/c1-22(2,3)15-8-6-14(7-9-15)20-17-11-10-16(25(4)5)12-19(17)26-21(24)18(20)13-23/h6-12,18,20,24H,1-5H3/b24-21-
InChIKeyKGOMXCWYFNHLRF-FLFQWRMESA-N
XLogP4.69
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256
7-(dimethylamino)-2-imino-4-(6-methyl-3-pyridinyl)-3,4-dihydrochromene-3-carbonitrile
CID 91035780
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91390731
4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91279141
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 90996621
7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90907255
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91436368
4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 91312375
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 91130293) is 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(C)(C)C)cc2)C1C#N.
What is the InChIKey of 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is KGOMXCWYFNHLRF-FLFQWRMESA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,3)15-8-6-14(7-9-15)20-17-11-10-16(25(4)5)12-19(17)26-21(24)18(20)13-23/h6-12,18,20,24H,1-5H3/b24-21-.
What are the key properties of 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 347.46 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91130293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).