[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride

C19H27ClN2O3 — CID 119624318

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCCCO2)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H26N2O3.ClH/c22-19(15-4-5-17-18(12-15)24-11-1-10-23-17)21-8-6-16(7-9-21)20-13-14-2-3-14;/h4-5,12,14,16,20H,1-3,6-11,13H2;1H
InChIKeyAEFCCFUJOJSKTG-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.87
Rot. Bonds4

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride (PubChem CID 119624318) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
PubChem CID119624318
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCCCO2)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H26N2O3.ClH/c22-19(15-4-5-17-18(12-15)24-11-1-10-23-17)21-8-6-16(7-9-21)20-13-14-2-3-14;/h4-5,12,14,16,20H,1-3,6-11,13H2;1H
InChIKeyAEFCCFUJOJSKTG-UHFFFAOYSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride with MolForge

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Related Compounds

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119621638
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119624400
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 119624921
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride
CID 119625200
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119621694
5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]pyran-2-one
CID 115307125
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride (CID 119624318) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride is Cl.O=C(c1ccc2c(c1)OCCCO2)N1CCC(NCC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The InChIKey is AEFCCFUJOJSKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.ClH/c22-19(15-4-5-17-18(12-15)24-11-1-10-23-17)21-8-6-16(7-9-21)20-13-14-2-3-14;/h4-5,12,14,16,20H,1-3,6-11,13H2;1H.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride is sourced from PubChem (CID 119624318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).