2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide

C25H36N2O3 — CID 54829257

IUPAC2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C25H36N2O3/c1-4-5-6-7-8-16-29-24-11-9-10-22(17-24)26-18-25(28)27-21-12-14-23(15-13-21)30-19-20(2)3/h9-15,17,20,26H,4-8,16,18-19H2,1-3H3,(H,27,28)
InChIKeyVAUAZSCRYYTLEV-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.12
Rot. Bonds14

About 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide

2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 54829257) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
PubChem CID54829257
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C25H36N2O3/c1-4-5-6-7-8-16-29-24-11-9-10-22(17-24)26-18-25(28)27-21-12-14-23(15-13-21)30-19-20(2)3/h9-15,17,20,26H,4-8,16,18-19H2,1-3H3,(H,27,28)
InChIKeyVAUAZSCRYYTLEV-UHFFFAOYSA-N
XLogP6.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54824959
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-(4-butoxyphenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824951
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54829043
N-(4-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820404
2-(3-hexoxyanilino)-N-(4-prop-2-enoxyphenyl)acetamide
CID 54823633
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
N-(3-butoxyphenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824740
N-(4-butoxyphenyl)-2-(3-methoxyanilino)acetamide
CID 54814474

Frequently Asked Questions

What is the IUPAC name of 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The IUPAC name of 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide (CID 54829257) is 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The canonical SMILES for 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide is CCCCCCCOc1cccc(NCC(=O)Nc2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The InChIKey is VAUAZSCRYYTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-4-5-6-7-8-16-29-24-11-9-10-22(17-24)26-18-25(28)27-21-12-14-23(15-13-21)30-19-20(2)3/h9-15,17,20,26H,4-8,16,18-19H2,1-3H3,(H,27,28).
What are the key properties of 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide?
2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 412.57 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 54829257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).