[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C21H26N2O3 — CID 95749746

IUPAC[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(COc3ccccc3C)o2)CC1
InChIInChI=1S/C21H26N2O3/c1-3-11-22-12-6-13-23(15-14-22)21(24)20-10-9-18(26-20)16-25-19-8-5-4-7-17(19)2/h3-5,7-10H,1,6,11-16H2,2H3
InChIKeyQBGRBIGVLAZEHI-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.50
Rot. Bonds6

About [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749746) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749746
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(COc3ccccc3C)o2)CC1
InChIInChI=1S/C21H26N2O3/c1-3-11-22-12-6-13-23(15-14-22)21(24)20-10-9-18(26-20)16-25-19-8-5-4-7-17(19)2/h3-5,7-10H,1,6,11-16H2,2H3
InChIKeyQBGRBIGVLAZEHI-UHFFFAOYSA-N
XLogP3.50
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749744
[5-[(2-methylphenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331391
tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752559
[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 1084341
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19325286
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749755
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
5-[(2-methylphenoxy)methyl]furan-2-carboxylate
CID 7015943
2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
CID 47051145
2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55829905

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749746) is [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccc(COc3ccccc3C)o2)CC1.
What is the InChIKey of [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QBGRBIGVLAZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-11-22-12-6-13-23(15-14-22)21(24)20-10-9-18(26-20)16-25-19-8-5-4-7-17(19)2/h3-5,7-10H,1,6,11-16H2,2H3.
What are the key properties of [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).