[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride

C19H29ClN2O2 — CID 119418066

IUPAC[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCC2CCCCC2)cc1)N1CCCNCC1
InChIInChI=1S/C19H28N2O2.ClH/c22-19(21-13-4-11-20-12-14-21)17-7-9-18(10-8-17)23-15-16-5-2-1-3-6-16;/h7-10,16,20H,1-6,11-15H2;1H
InChIKeySRZBAUFYVKYOMQ-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.50
Rot. Bonds4

About [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride

[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119418066) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119418066
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCC2CCCCC2)cc1)N1CCCNCC1
InChIInChI=1S/C19H28N2O2.ClH/c22-19(21-13-4-11-20-12-14-21)17-7-9-18(10-8-17)23-15-16-5-2-1-3-6-16;/h7-10,16,20H,1-6,11-15H2;1H
InChIKeySRZBAUFYVKYOMQ-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
cyclohexyl-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 53150344
(4-methylpiperidin-1-yl)-[4-[[(3R)-piperidin-3-yl]methoxy]phenyl]methanone
CID 95169844
[4-(1-aminoethyl)piperidin-1-yl]-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119520348
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391
4-(cyclohexylmethoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448595
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
[3-(1-aminoethyl)piperidin-1-yl]-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119596221
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119418066) is [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1ccc(OCC2CCCCC2)cc1)N1CCCNCC1.
What is the InChIKey of [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is SRZBAUFYVKYOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c22-19(21-13-4-11-20-12-14-21)17-7-9-18(10-8-17)23-15-16-5-2-1-3-6-16;/h7-10,16,20H,1-6,11-15H2;1H.
What are the key properties of [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119418066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).