N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide

C26H28N4O4 — CID 54843452

IUPACN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(CNc1cccc(NC(=O)c2ccco2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H28N4O4/c31-24(18-27-20-9-6-11-22(17-20)29-25(32)23-12-7-15-34-23)28-21-10-5-8-19(16-21)26(33)30-13-3-1-2-4-14-30/h5-12,15-17,27H,1-4,13-14,18H2,(H,28,31)(H,29,32)
InChIKeyMDJAJTDDQLARKY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.60
Rot. Bonds7

About N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide

N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide (PubChem CID 54843452) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide
PubChem CID54843452
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(CNc1cccc(NC(=O)c2ccco2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H28N4O4/c31-24(18-27-20-9-6-11-22(17-20)29-25(32)23-12-7-15-34-23)28-21-10-5-8-19(16-21)26(33)30-13-3-1-2-4-14-30/h5-12,15-17,27H,1-4,13-14,18H2,(H,28,31)(H,29,32)
InChIKeyMDJAJTDDQLARKY-UHFFFAOYSA-N
XLogP4.60
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]furan-2-carboxamide
CID 54841812
N-[3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]benzamide
CID 54841067
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
N-(furan-2-ylmethyl)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841123
N-(furan-2-ylmethyl)-3-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54834609
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54833152
N-methyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839676
3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
CID 54844455
2-[3-(morpholine-4-carbonyl)anilino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54836347
2,2-dimethyl-N-[3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]propanamide
CID 54835732
N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 110897057
N-ethyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54838048

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide (CID 54843452) is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide is O=C(CNc1cccc(NC(=O)c2ccco2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is MDJAJTDDQLARKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-24(18-27-20-9-6-11-22(17-20)29-25(32)23-12-7-15-34-23)28-21-10-5-8-19(16-21)26(33)30-13-3-1-2-4-14-30/h5-12,15-17,27H,1-4,13-14,18H2,(H,28,31)(H,29,32).
What are the key properties of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 54843452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).