2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

C31H36N2O3 — CID 59224543

IUPAC2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)OCCc3ccc(NC(=O)NCc4ccccc4)cc3)ccc21
InChIInChI=1S/C31H36N2O3/c1-30(2)17-18-31(3,4)27-20-24(12-15-26(27)30)28(34)36-19-16-22-10-13-25(14-11-22)33-29(35)32-21-23-8-6-5-7-9-23/h5-15,20H,16-19,21H2,1-4H3,(H2,32,33,35)
InChIKeyRIMPKRSFUMVOLC-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.76
Rot. Bonds7

About 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate

2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 59224543) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID59224543
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)OCCc3ccc(NC(=O)NCc4ccccc4)cc3)ccc21
InChIInChI=1S/C31H36N2O3/c1-30(2)17-18-31(3,4)27-20-24(12-15-26(27)30)28(34)36-19-16-22-10-13-25(14-11-22)33-29(35)32-21-23-8-6-5-7-9-23/h5-15,20H,16-19,21H2,1-4H3,(H2,32,33,35)
InChIKeyRIMPKRSFUMVOLC-UHFFFAOYSA-N
XLogP6.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

2-[4-(propylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 24883342
2-[4-(propan-2-ylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224525
2-[4-(cyclobutylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224491
2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224486
2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224480
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate
CID 143672650
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
CID 18916167
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
2-[4-(benzamidomethyl)phenyl]ethyl benzoate
CID 67530892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate (CID 59224543) is 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is CC1(C)CCC(C)(C)c2cc(C(=O)OCCc3ccc(NC(=O)NCc4ccccc4)cc3)ccc21.
What is the InChIKey of 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is RIMPKRSFUMVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-30(2)17-18-31(3,4)27-20-24(12-15-26(27)30)28(34)36-19-16-22-10-13-25(14-11-22)33-29(35)32-21-23-8-6-5-7-9-23/h5-15,20H,16-19,21H2,1-4H3,(H2,32,33,35).
What are the key properties of 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate?
2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 59224543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).