N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide

C27H31N3O3 — CID 54830686

IUPACN-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-2-8-26(31)30-24-13-6-12-23(19-24)28-20-27(32)29-22-14-16-25(17-15-22)33-18-7-11-21-9-4-3-5-10-21/h3-6,9-10,12-17,19,28H,2,7-8,11,18,20H2,1H3,(H,29,32)(H,30,31)
InChIKeyNHDNKLIKGXNXPN-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.49
Rot. Bonds12

About N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide

N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide (PubChem CID 54830686) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide
PubChem CID54830686
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-2-8-26(31)30-24-13-6-12-23(19-24)28-20-27(32)29-22-14-16-25(17-15-22)33-18-7-11-21-9-4-3-5-10-21/h3-6,9-10,12-17,19,28H,2,7-8,11,18,20H2,1H3,(H,29,32)(H,30,31)
InChIKeyNHDNKLIKGXNXPN-UHFFFAOYSA-N
XLogP5.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.49
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-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54827335
N-[3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54825283
N-[3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54825403
N-[4-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839600
N-[4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54827369
N-(4-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
3-phenyl-N-[3-[[2-(3-propoxyanilino)acetyl]amino]phenyl]propanamide
CID 54825190
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051
N-(4-acetamidophenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825334

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide?
The IUPAC name of N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide (CID 54830686) is N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide?
The canonical SMILES for N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide is CCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide?
The InChIKey is NHDNKLIKGXNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-8-26(31)30-24-13-6-12-23(19-24)28-20-27(32)29-22-14-16-25(17-15-22)33-18-7-11-21-9-4-3-5-10-21/h3-6,9-10,12-17,19,28H,2,7-8,11,18,20H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide?
N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide has a molecular weight of 445.56 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]butanamide is sourced from PubChem (CID 54830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).