N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide

C25H36N2O3 — CID 54821837

IUPACN-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(OCCCC)c2)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-8-9-18-29-23-15-13-21(14-16-23)26-20-25(28)27-22-11-10-12-24(19-22)30-17-6-4-2/h10-16,19,26H,3-9,17-18,20H2,1-2H3,(H,27,28)
InChIKeyPPYLVSREHPWNFJ-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.27
Rot. Bonds15

About N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide

N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide (PubChem CID 54821837) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
PubChem CID54821837
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(OCCCC)c2)cc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-8-9-18-29-23-15-13-21(14-16-23)26-20-25(28)27-22-11-10-12-24(19-22)30-17-6-4-2/h10-16,19,26H,3-9,17-18,20H2,1-2H3,(H,27,28)
InChIKeyPPYLVSREHPWNFJ-UHFFFAOYSA-N
XLogP6.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.27
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

N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(3-hexoxyphenyl)-2-(4-phenylmethoxyanilino)acetamide
CID 54822027
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
2-(4-butan-2-yloxyanilino)-N-(3-hexoxyphenyl)acetamide
CID 54830088
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051
2-(3-hexoxyanilino)-N-(4-prop-2-enoxyphenyl)acetamide
CID 54823633
2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54829257

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The IUPAC name of N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide (CID 54821837) is N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide is CCCCCCCOc1ccc(NCC(=O)Nc2cccc(OCCCC)c2)cc1.
What is the InChIKey of N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide?
The InChIKey is PPYLVSREHPWNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-7-8-9-18-29-23-15-13-21(14-16-23)26-20-25(28)27-22-11-10-12-24(19-22)30-17-6-4-2/h10-16,19,26H,3-9,17-18,20H2,1-2H3,(H,27,28).
What are the key properties of N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide?
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide has a molecular weight of 412.57 g/mol, XLogP of 6.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide is sourced from PubChem (CID 54821837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).