[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate

C28H31NO4 — CID 20804579

IUPAC[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
SMILESCC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-19(2)31-25-23-17-22(29-18-20-11-7-5-8-12-20)15-16-24(23)33-28(3,4)26(25)32-27(30)21-13-9-6-10-14-21/h5-17,19,25-26,29H,18H2,1-4H3
InChIKeyQJKMQAQZOJPSBI-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.16
Rot. Bonds7

About [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate

[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate (PubChem CID 20804579) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate.

Molecular Properties

Compound Name[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
PubChem CID20804579
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
SMILESCC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-19(2)31-25-23-17-22(29-18-20-11-7-5-8-12-20)15-16-24(23)33-28(3,4)26(25)32-27(30)21-13-9-6-10-14-21/h5-17,19,25-26,29H,18H2,1-4H3
InChIKeyQJKMQAQZOJPSBI-UHFFFAOYSA-N
XLogP6.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
CID 20804375
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804372
(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
CID 102270302
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804702
[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804550
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate?
The IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate (CID 20804579) is [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate.
What is the SMILES notation for [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate?
The canonical SMILES for [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate is CC(C)OC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1.
What is the InChIKey of [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate?
The InChIKey is QJKMQAQZOJPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-19(2)31-25-23-17-22(29-18-20-11-7-5-8-12-20)15-16-24(23)33-28(3,4)26(25)32-27(30)21-13-9-6-10-14-21/h5-17,19,25-26,29H,18H2,1-4H3.
What are the key properties of [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate?
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate has a molecular weight of 445.56 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate is sourced from PubChem (CID 20804579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).