propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate

C24H32N2O4 — CID 54820609

IUPACpropyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-3-5-6-7-17-29-22-14-12-20(13-15-22)25-18-23(27)26-21-10-8-19(9-11-21)24(28)30-16-4-2/h8-15,25H,3-7,16-18H2,1-2H3,(H,26,27)
InChIKeyQMWXNDQRDQZDPE-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.26
Rot. Bonds13

About propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate

propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate (PubChem CID 54820609) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
PubChem CID54820609
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Namepropyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-3-5-6-7-17-29-22-14-12-20(13-15-22)25-18-23(27)26-21-10-8-19(9-11-21)24(28)30-16-4-2/h8-15,25H,3-7,16-18H2,1-2H3,(H,26,27)
InChIKeyQMWXNDQRDQZDPE-UHFFFAOYSA-N
XLogP5.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54822023
4-[[2-(4-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54820861
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820826
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate (CID 54820609) is propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate is CCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate?
The InChIKey is QMWXNDQRDQZDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-5-6-7-17-29-22-14-12-20(13-15-22)25-18-23(27)26-21-10-8-19(9-11-21)24(28)30-16-4-2/h8-15,25H,3-7,16-18H2,1-2H3,(H,26,27).
What are the key properties of propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate?
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate has a molecular weight of 412.53 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 54820609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).