N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

C20H21N3O4 — CID 166407190

IUPACN-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C20H21N3O4/c1-2-18(24)21-16-7-3-6-15(14-16)19(25)22-9-5-10-23(12-11-22)20(26)17-8-4-13-27-17/h2-4,6-8,13-14H,1,5,9-12H2,(H,21,24)
InChIKeyJLPCYJFKYNIBRJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.39
Rot. Bonds4

About N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166407190) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166407190
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C20H21N3O4/c1-2-18(24)21-16-7-3-6-15(14-16)19(25)22-9-5-10-23(12-11-22)20(26)17-8-4-13-27-17/h2-4,6-8,13-14H,1,5,9-12H2,(H,21,24)
InChIKeyJLPCYJFKYNIBRJ-UHFFFAOYSA-N
XLogP2.39
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 34471106
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 110897057
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]furan-2-carboxamide
CID 54843452
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-(3-acetylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42895769
3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8549513
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110807796
N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
N-[4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
CID 108544713

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (CID 166407190) is N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is JLPCYJFKYNIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-18(24)21-16-7-3-6-15(14-16)19(25)22-9-5-10-23(12-11-22)20(26)17-8-4-13-27-17/h2-4,6-8,13-14H,1,5,9-12H2,(H,21,24).
What are the key properties of N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 367.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166407190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).