(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate

C30H32N2O5 — CID 88911673

IUPAC(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate
SMILESCCC1(c2cccc(OC(=O)Nc3ccc(C(=O)Oc4ccc(C=O)cc4)cc3)c2)CCCCN(C)C1
InChIInChI=1S/C30H32N2O5/c1-3-30(17-4-5-18-32(2)21-30)24-7-6-8-27(19-24)37-29(35)31-25-13-11-23(12-14-25)28(34)36-26-15-9-22(20-33)10-16-26/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,31,35)
InChIKeyLHWIVPGADOTNGV-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.09
Rot. Bonds7

About (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate

(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate (PubChem CID 88911673) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate
PubChem CID88911673
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate
SMILESCCC1(c2cccc(OC(=O)Nc3ccc(C(=O)Oc4ccc(C=O)cc4)cc3)c2)CCCCN(C)C1
InChIInChI=1S/C30H32N2O5/c1-3-30(17-4-5-18-32(2)21-30)24-7-6-8-27(19-24)37-29(35)31-25-13-11-23(12-14-25)28(34)36-26-15-9-22(20-33)10-16-26/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,31,35)
InChIKeyLHWIVPGADOTNGV-UHFFFAOYSA-N
XLogP6.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-carbamoylphenyl)phenyl] N-[6-[3-[2-acetamidoethyl(methyl)amino]phenoxy]hexyl]carbamate
CID 145969866
Ethyl 4-[4-(4-methoxyphenyl)-tetrahydro-2h-pyran-4-carboxamido]benzoate
CID 3436585
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
[3-[2-Methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
CID 118063383
2'-Methoxy-5'-((4'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-4-yl)carbamoyl)-[1,1'-biphenyl]-4-yl acetate
CID 118063512
4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063598
Ethyl 4-({[1-(4-methoxyphenyl)cyclopentyl]carbonyl}amino)benzoate
CID 2201593
4-[(4-{1-[(4-Methoxyphenyl)carbamoyl]cyclopentyl}phenyl)carbamoyl]phenyl acetate
CID 2960231
Cyclohexyl 4-[2-(4-tert-butylphenoxy)acetamido]benzoate
CID 1630953
2-(3-Methylbut-2-en-1-yl)-4-((3'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-3-yl)carbamoyl)phenyl acetate
CID 118063254
2-(3-Methylbut-2-en-1-yl)-4-((4'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-4-yl)carbamoyl)phenyl acetate
CID 118063763
2-[4-[4-[3-[(4-Ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid
CID 71769431

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate?
The IUPAC name of (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate (CID 88911673) is (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate.
What is the SMILES notation for (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate?
The canonical SMILES for (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate is CCC1(c2cccc(OC(=O)Nc3ccc(C(=O)Oc4ccc(C=O)cc4)cc3)c2)CCCCN(C)C1.
What is the InChIKey of (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate?
The InChIKey is LHWIVPGADOTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-3-30(17-4-5-18-32(2)21-30)24-7-6-8-27(19-24)37-29(35)31-25-13-11-23(12-14-25)28(34)36-26-15-9-22(20-33)10-16-26/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,31,35).
What are the key properties of (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate?
(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate has a molecular weight of 500.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate is sourced from PubChem (CID 88911673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).