4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide

C27H39N3O3 — CID 54820826

IUPAC4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C27H39N3O3/c1-4-7-8-9-20-33-25-16-14-23(15-17-25)28-21-26(31)29-24-12-10-22(11-13-24)27(32)30(18-5-2)19-6-3/h10-17,28H,4-9,18-21H2,1-3H3,(H,29,31)
InChIKeyYDQZXVMGJKGRAA-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.96
Rot. Bonds15

About 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide

4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide (PubChem CID 54820826) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
PubChem CID54820826
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C27H39N3O3/c1-4-7-8-9-20-33-25-16-14-23(15-17-25)28-21-26(31)29-24-12-10-22(11-13-24)27(32)30(18-5-2)19-6-3/h10-17,28H,4-9,18-21H2,1-3H3,(H,29,31)
InChIKeyYDQZXVMGJKGRAA-UHFFFAOYSA-N
XLogP5.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[2-oxo-2-(4-propoxyanilino)ethyl]amino]-N,N-dipropylbenzamide
CID 54832147
4-[[2-[4-(2-methylpropoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide
CID 54832146
N,N-diethyl-4-[[2-oxo-2-(4-propoxyanilino)ethyl]amino]benzamide
CID 54834104
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N,N-dipropylbenzamide
CID 54832179
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
4-[[2-(4-methylanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54813932
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
methyl 4-[[2-[4-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54816864
4-[[2-(4-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54820861
4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54835385

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide?
The IUPAC name of 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide (CID 54820826) is 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide is CCCCCCOc1ccc(NCC(=O)Nc2ccc(C(=O)N(CCC)CCC)cc2)cc1.
What is the InChIKey of 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide?
The InChIKey is YDQZXVMGJKGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-4-7-8-9-20-33-25-16-14-23(15-17-25)28-21-26(31)29-24-12-10-22(11-13-24)27(32)30(18-5-2)19-6-3/h10-17,28H,4-9,18-21H2,1-3H3,(H,29,31).
What are the key properties of 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide?
4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide has a molecular weight of 453.63 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide is sourced from PubChem (CID 54820826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).