[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

C27H35NO4 — CID 20804570

IUPAC[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)C1CCCCC1
InChIInChI=1S/C27H35NO4/c1-4-30-24-22-17-21(28-18-19-11-7-5-8-12-19)15-16-23(22)32-27(2,3)25(24)31-26(29)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-25,28H,4,6,9-10,13-14,18H2,1-3H3
InChIKeyPFSWYERVFQVYSR-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.04
Rot. Bonds7

About [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (PubChem CID 20804570) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
PubChem CID20804570
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)C1CCCCC1
InChIInChI=1S/C27H35NO4/c1-4-30-24-22-17-21(28-18-19-11-7-5-8-12-19)15-16-23(22)32-27(2,3)25(24)31-26(29)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-25,28H,4,6,9-10,13-14,18H2,1-3H3
InChIKeyPFSWYERVFQVYSR-UHFFFAOYSA-N
XLogP6.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.04
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

[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804550
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804444
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804763
[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804293
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (CID 20804570) is [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is CCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OC(=O)C1CCCCC1.
What is the InChIKey of [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The InChIKey is PFSWYERVFQVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-4-30-24-22-17-21(28-18-19-11-7-5-8-12-19)15-16-23(22)32-27(2,3)25(24)31-26(29)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-25,28H,4,6,9-10,13-14,18H2,1-3H3.
What are the key properties of [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate has a molecular weight of 437.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 20804570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).