N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide

C29H29N3O4 — CID 54834812

IUPACN-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
SMILESO=C(CNc1cccc(C(=O)NCc2ccco2)c1)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C29H29N3O4/c33-28(21-30-25-11-4-10-23(19-25)29(34)31-20-27-12-6-18-36-27)32-24-13-15-26(16-14-24)35-17-5-9-22-7-2-1-3-8-22/h1-4,6-8,10-16,18-19,30H,5,9,17,20-21H2,(H,31,34)(H,32,33)
InChIKeyPAHZIQICDVMEEE-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.27
Rot. Bonds12

About N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide

N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide (PubChem CID 54834812) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
PubChem CID54834812
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
SMILESO=C(CNc1cccc(C(=O)NCc2ccco2)c1)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C29H29N3O4/c33-28(21-30-25-11-4-10-23(19-25)29(34)31-20-27-12-6-18-36-27)32-24-13-15-26(16-14-24)35-17-5-9-22-7-2-1-3-8-22/h1-4,6-8,10-16,18-19,30H,5,9,17,20-21H2,(H,31,34)(H,32,33)
InChIKeyPAHZIQICDVMEEE-UHFFFAOYSA-N
XLogP5.27
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54825672
N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820959
N-(furan-2-ylmethyl)-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834687
3-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834477
N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834514
4-[[2-(4-butoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54820132
3-[[2-(2-butoxyanilino)-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834422
N-(furan-2-ylmethyl)-4-[[2-[4-(2-methoxyethoxy)anilino]acetyl]amino]benzamide
CID 54822273
3-[[2-[4-(butanoylamino)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834580
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54834582
3-[[2-(3-ethoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54826254
3-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834424

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide (CID 54834812) is N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide is O=C(CNc1cccc(C(=O)NCc2ccco2)c1)Nc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide?
The InChIKey is PAHZIQICDVMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-28(21-30-25-11-4-10-23(19-25)29(34)31-20-27-12-6-18-36-27)32-24-13-15-26(16-14-24)35-17-5-9-22-7-2-1-3-8-22/h1-4,6-8,10-16,18-19,30H,5,9,17,20-21H2,(H,31,34)(H,32,33).
What are the key properties of N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide?
N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide has a molecular weight of 483.57 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]benzamide is sourced from PubChem (CID 54834812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).