(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C19H24N2O2 — CID 95749888

IUPAC(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2oc3ccc(C)cc3c2C)CC1
InChIInChI=1S/C19H24N2O2/c1-4-8-20-9-5-10-21(12-11-20)19(22)18-15(3)16-13-14(2)6-7-17(16)23-18/h4,6-7,13H,1,5,8-12H2,2-3H3
InChIKeyNKKRBUPTGTVBKC-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.38
Rot. Bonds3

About (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749888) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749888
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2oc3ccc(C)cc3c2C)CC1
InChIInChI=1S/C19H24N2O2/c1-4-8-20-9-5-10-21(12-11-20)19(22)18-15(3)16-13-14(2)6-7-17(16)23-18/h4,6-7,13H,1,5,8-12H2,2-3H3
InChIKeyNKKRBUPTGTVBKC-UHFFFAOYSA-N
XLogP3.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
CID 95751392
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70737776
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 42242316
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
(E)-but-2-ene;(5-fluoro-3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 144763857

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749888) is (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2oc3ccc(C)cc3c2C)CC1.
What is the InChIKey of (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NKKRBUPTGTVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-4-8-20-9-5-10-21(12-11-20)19(22)18-15(3)16-13-14(2)6-7-17(16)23-18/h4,6-7,13H,1,5,8-12H2,2-3H3.
What are the key properties of (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 312.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).