[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone

C18H21ClN2O2 — CID 51292568

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2O2/c1-14-7-12-23-17(14)18(22)21-9-2-8-20(10-11-21)13-15-3-5-16(19)6-4-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyMTQCYQRJHLFLKY-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.59
Rot. Bonds3

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 51292568) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID51292568
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2O2/c1-14-7-12-23-17(14)18(22)21-9-2-8-20(10-11-21)13-15-3-5-16(19)6-4-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyMTQCYQRJHLFLKY-UHFFFAOYSA-N
XLogP3.59
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-1-yl)-(3-methylfuran-2-yl)methanone
CID 110695645
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
N-(4-chlorophenyl)-4-(3-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 75370481
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone (CID 51292568) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is MTQCYQRJHLFLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-14-7-12-23-17(14)18(22)21-9-2-8-20(10-11-21)13-15-3-5-16(19)6-4-15/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 332.83 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 51292568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).