N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide

C23H28ClN3O4 — CID 54821559

IUPACN-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C23H28ClN3O4/c1-2-4-22(28)26-17-8-11-20(24)21(13-17)27-23(29)14-25-16-6-9-18(10-7-16)31-15-19-5-3-12-30-19/h6-11,13,19,25H,2-5,12,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyGGEUJTIPHNPWAK-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.69
Rot. Bonds10

About N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide

N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide (PubChem CID 54821559) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide
PubChem CID54821559
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C23H28ClN3O4/c1-2-4-22(28)26-17-8-11-20(24)21(13-17)27-23(29)14-25-16-6-9-18(10-7-16)31-15-19-5-3-12-30-19/h6-11,13,19,25H,2-5,12,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyGGEUJTIPHNPWAK-UHFFFAOYSA-N
XLogP4.69
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(butanoylamino)-2-chlorophenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17222418
N-[4-chloro-3-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54829442
N-(3-chloro-2-methylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821519
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821256
N-(4-heptoxyphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821326
N-ethyl-4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821366
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54821594
propyl 4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzoate
CID 54821487
2-(4-chloroanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54810381
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzamide
CID 54833273
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54830953

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide (CID 54821559) is N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(OCC3CCCO3)cc2)c1.
What is the InChIKey of N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide?
The InChIKey is GGEUJTIPHNPWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-2-4-22(28)26-17-8-11-20(24)21(13-17)27-23(29)14-25-16-6-9-18(10-7-16)31-15-19-5-3-12-30-19/h6-11,13,19,25H,2-5,12,14-15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide?
N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide has a molecular weight of 445.95 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 54821559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).