1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone

C16H19ClN2O2 — CID 63394374

IUPAC1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCN(CCCl)CC1
InChIInChI=1S/C16H19ClN2O2/c17-6-9-18-7-3-8-19(11-10-18)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12H,3,6-11H2
InChIKeyOVKQMPAVFGMOQP-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.82
Rot. Bonds3

About 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone

1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 63394374) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID63394374
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCN(CCCl)CC1
InChIInChI=1S/C16H19ClN2O2/c17-6-9-18-7-3-8-19(11-10-18)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12H,3,6-11H2
InChIKeyOVKQMPAVFGMOQP-UHFFFAOYSA-N
XLogP2.82
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
1-benzofuran-2-yl-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 49096129
N-[2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41136212
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone (CID 63394374) is 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OVKQMPAVFGMOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-6-9-18-7-3-8-19(11-10-18)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12H,3,6-11H2.
What are the key properties of 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 306.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 63394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).