N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

C30H37N3O3 — CID 54839712

IUPACN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H37N3O3/c1-2-3-4-5-9-22-36-28-19-17-27(18-20-28)33-30(35)23-31-25-13-15-26(16-14-25)32-29(34)21-12-24-10-7-6-8-11-24/h6-8,10-11,13-20,31H,2-5,9,12,21-23H2,1H3,(H,32,34)(H,33,35)
InChIKeyFLKFYHQBBSUDNK-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.66
Rot. Bonds15

About N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (PubChem CID 54839712) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
PubChem CID54839712
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC NameN-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H37N3O3/c1-2-3-4-5-9-22-36-28-19-17-27(18-20-28)33-30(35)23-31-25-13-15-26(16-14-25)32-29(34)21-12-24-10-7-6-8-11-24/h6-8,10-11,13-20,31H,2-5,9,12,21-23H2,1H3,(H,32,34)(H,33,35)
InChIKeyFLKFYHQBBSUDNK-UHFFFAOYSA-N
XLogP6.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.66
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-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
N-[4-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839600
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54823082
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
N-[3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54825283
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (CID 54839712) is N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is CCCCCCCOc1ccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The InChIKey is FLKFYHQBBSUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-2-3-4-5-9-22-36-28-19-17-27(18-20-28)33-30(35)23-31-25-13-15-26(16-14-25)32-29(34)21-12-24-10-7-6-8-11-24/h6-8,10-11,13-20,31H,2-5,9,12,21-23H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide has a molecular weight of 487.64 g/mol, XLogP of 6.66, 15 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]-3-phenylpropanamide is sourced from PubChem (CID 54839712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).