2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate

C30H36N2O5 — CID 10346019

IUPAC2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
SMILESCOCCOC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(OC)c(CCCN(C)C)c3)cc2)c(C)c1
InChIInChI=1S/C30H36N2O5/c1-21-19-25(30(34)37-18-17-35-4)10-14-27(21)22-8-12-26(13-9-22)31-29(33)24-11-15-28(36-5)23(20-24)7-6-16-32(2)3/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,31,33)
InChIKeyRYJKLOQHRYQMKA-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.22
Rot. Bonds12

About 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate

2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate (PubChem CID 10346019) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
PubChem CID10346019
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
SMILESCOCCOC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(OC)c(CCCN(C)C)c3)cc2)c(C)c1
InChIInChI=1S/C30H36N2O5/c1-21-19-25(30(34)37-18-17-35-4)10-14-27(21)22-8-12-26(13-9-22)31-29(33)24-11-15-28(36-5)23(20-24)7-6-16-32(2)3/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,31,33)
InChIKeyRYJKLOQHRYQMKA-UHFFFAOYSA-N
XLogP5.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate?
The IUPAC name of 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate (CID 10346019) is 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate.
What is the SMILES notation for 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate?
The canonical SMILES for 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate is COCCOC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(OC)c(CCCN(C)C)c3)cc2)c(C)c1.
What is the InChIKey of 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate?
The InChIKey is RYJKLOQHRYQMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-21-19-25(30(34)37-18-17-35-4)10-14-27(21)22-8-12-26(13-9-22)31-29(33)24-11-15-28(36-5)23(20-24)7-6-16-32(2)3/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,31,33).
What are the key properties of 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate?
2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate has a molecular weight of 504.63 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate is sourced from PubChem (CID 10346019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).