N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide

C25H35N3O3 — CID 54836845

IUPACN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCC)cc2)cc1
InChIInChI=1S/C25H35N3O3/c1-3-5-6-7-8-18-31-23-16-14-22(15-17-23)28-25(30)19-26-20-10-12-21(13-11-20)27-24(29)9-4-2/h10-17,26H,3-9,18-19H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyNDCLWJVPQAESFF-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.82
Rot. Bonds14

About N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide

N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide (PubChem CID 54836845) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
PubChem CID54836845
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCC)cc2)cc1
InChIInChI=1S/C25H35N3O3/c1-3-5-6-7-8-18-31-23-16-14-22(15-17-23)28-25(30)19-26-20-10-12-21(13-11-20)27-24(29)9-4-2/h10-17,26H,3-9,18-19H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyNDCLWJVPQAESFF-UHFFFAOYSA-N
XLogP5.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
N-(4-decoxyphenyl)butanamide
CID 143303175
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
N-(4-butoxyphenyl)butanamide
CID 4939679
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54822685
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
N-[4-[[2-[4-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54837207
2-(3,5-dimethylanilino)-N-(4-hexoxyphenyl)acetamide
CID 54813396
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide (CID 54836845) is N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide is CCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCC)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide?
The InChIKey is NDCLWJVPQAESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-5-6-7-8-18-31-23-16-14-22(15-17-23)28-25(30)19-26-20-10-12-21(13-11-20)27-24(29)9-4-2/h10-17,26H,3-9,18-19H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide?
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide has a molecular weight of 425.57 g/mol, XLogP of 5.82, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide is sourced from PubChem (CID 54836845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).