3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide

C27H29N3O4 — CID 54821431

IUPAC3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccc(OCC4CCCO4)cc3)cc2)c1
InChIInChI=1S/C27H29N3O4/c1-19-4-2-5-20(16-19)27(32)30-23-9-7-22(8-10-23)29-26(31)17-28-21-11-13-24(14-12-21)34-18-25-6-3-15-33-25/h2,4-5,7-14,16,25,28H,3,6,15,17-18H2,1H3,(H,29,31)(H,30,32)
InChIKeyLHFSFHBYOJESJA-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.86
Rot. Bonds9

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

3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide (PubChem CID 54821431) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide
PubChem CID54821431
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccc(OCC4CCCO4)cc3)cc2)c1
InChIInChI=1S/C27H29N3O4/c1-19-4-2-5-20(16-19)27(32)30-23-9-7-22(8-10-23)29-26(31)17-28-21-11-13-24(14-12-21)34-18-25-6-3-15-33-25/h2,4-5,7-14,16,25,28H,3,6,15,17-18H2,1H3,(H,29,31)(H,30,32)
InChIKeyLHFSFHBYOJESJA-UHFFFAOYSA-N
XLogP4.86
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.86
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-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821256
N-(3-methoxypropyl)-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821463
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
methyl 3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoate
CID 41442893
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54837105
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981171
N-ethyl-4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821366
3-fluoro-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 42427188
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54821594
N-(4-heptoxyphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide (CID 54821431) is 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccc(OCC4CCCO4)cc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide?
The InChIKey is LHFSFHBYOJESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-4-2-5-20(16-19)27(32)30-23-9-7-22(8-10-23)29-26(31)17-28-21-11-13-24(14-12-21)34-18-25-6-3-15-33-25/h2,4-5,7-14,16,25,28H,3,6,15,17-18H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide?
3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54821431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).