(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C15H21ClN2O2 — CID 82883631

IUPAC(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3
InChIKeyADEVFNRBWSNTPQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.79
Rot. Bonds3

About (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 82883631) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID82883631
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3
InChIKeyADEVFNRBWSNTPQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226292
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 82883631) is (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(Cl)cc1C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ADEVFNRBWSNTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3.
What are the key properties of (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 296.80 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 82883631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).