N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide

C28H33N3O3 — CID 54829298

IUPACN-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-2-3-4-5-9-18-34-26-17-11-14-23(20-26)29-21-27(32)30-24-15-10-16-25(19-24)31-28(33)22-12-7-6-8-13-22/h6-8,10-17,19-20,29H,2-5,9,18,21H2,1H3,(H,30,32)(H,31,33)
InChIKeyRPPPCAVCAFLCMK-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.34
Rot. Bonds13

About N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide

N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide (PubChem CID 54829298) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
PubChem CID54829298
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-2-3-4-5-9-18-34-26-17-11-14-23(20-26)29-21-27(32)30-24-15-10-16-25(19-24)31-28(33)22-12-7-6-8-13-22/h6-8,10-17,19-20,29H,2-5,9,18,21H2,1H3,(H,30,32)(H,31,33)
InChIKeyRPPPCAVCAFLCMK-UHFFFAOYSA-N
XLogP6.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.34
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-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-[3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]phenyl]furan-2-carboxamide
CID 54843293
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide (CID 54829298) is N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide is CCCCCCCOc1cccc(NCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide?
The InChIKey is RPPPCAVCAFLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-3-4-5-9-18-34-26-17-11-14-23(20-26)29-21-27(32)30-24-15-10-16-25(19-24)31-28(33)22-12-7-6-8-13-22/h6-8,10-17,19-20,29H,2-5,9,18,21H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide?
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 6.34, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54829298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).