4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate

C23H31NO3 — CID 145295362

IUPAC4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)OCCCCNC)cc2)cc1
InChIInChI=1S/C23H31NO3/c1-3-4-6-17-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(25)27-18-7-5-16-24-2/h8-15,24H,3-7,16-18H2,1-2H3
InChIKeyIWEGWMLMTGTEFV-UHFFFAOYSA-N
MW369.50 g/mol
LogP5.08
Rot. Bonds12

About 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate

4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate (PubChem CID 145295362) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
PubChem CID145295362
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)OCCCCNC)cc2)cc1
InChIInChI=1S/C23H31NO3/c1-3-4-6-17-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(25)27-18-7-5-16-24-2/h8-15,24H,3-7,16-18H2,1-2H3
InChIKeyIWEGWMLMTGTEFV-UHFFFAOYSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
CID 176548799
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
CID 101122641
propyl 4-butoxybenzoate
CID 43389566
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate?
The IUPAC name of 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate (CID 145295362) is 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate.
What is the SMILES notation for 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate?
The canonical SMILES for 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate is CCCCCOc1ccc(-c2ccc(C(=O)OCCCCNC)cc2)cc1.
What is the InChIKey of 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate?
The InChIKey is IWEGWMLMTGTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-4-6-17-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(25)27-18-7-5-16-24-2/h8-15,24H,3-7,16-18H2,1-2H3.
What are the key properties of 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate?
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate has a molecular weight of 369.50 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate is sourced from PubChem (CID 145295362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).