(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C15H22Cl2N2O2 — CID 119414568

IUPAC(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCCCOc1ccc(Cl)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-2-10-20-14-5-4-12(16)11-13(14)15(19)18-8-3-6-17-7-9-18;/h4-5,11,17H,2-3,6-10H2,1H3;1H
InChIKeyONEJIWQSNUZSHO-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.99
Rot. Bonds4

About (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119414568) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119414568
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCCCOc1ccc(Cl)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-2-10-20-14-5-4-12(16)11-13(14)15(19)18-8-3-6-17-7-9-18;/h4-5,11,17H,2-3,6-10H2,1H3;1H
InChIKeyONEJIWQSNUZSHO-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dichloro-2-propoxyphenyl)-piperazin-1-ylmethanone
CID 82553818
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
(5-chloro-2-propoxyphenyl)-piperidin-4-ylmethanone
CID 82550103
5-chloro-N-(2-piperazin-1-ylethyl)-2-propoxybenzamide
CID 119445271
5-chloro-N-piperidin-3-yl-2-propoxybenzamide;hydrochloride
CID 119424718
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
(5-chloro-2-propoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 71977744
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(5-chloro-2-propoxyphenyl)-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
CID 71862158
5-chloro-2-propoxybenzoyl chloride
CID 12863236
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119414568) is (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is CCCOc1ccc(Cl)cc1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is ONEJIWQSNUZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-2-10-20-14-5-4-12(16)11-13(14)15(19)18-8-3-6-17-7-9-18;/h4-5,11,17H,2-3,6-10H2,1H3;1H.
What are the key properties of (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119414568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).