[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride

C17H24ClIN2O — CID 119625200

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(NCC3CC3)CC2)cc1I.Cl
InChIInChI=1S/C17H23IN2O.ClH/c1-12-2-5-14(10-16(12)18)17(21)20-8-6-15(7-9-20)19-11-13-3-4-13;/h2,5,10,13,15,19H,3-4,6-9,11H2,1H3;1H
InChIKeyIMBMHJSIAUBJHV-UHFFFAOYSA-N
MW434.75 g/mol
LogP3.63
Rot. Bonds4

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride (PubChem CID 119625200) has the molecular formula C17H24ClIN2O and a molecular weight of 434.75 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride
PubChem CID119625200
Molecular FormulaC17H24ClIN2O
Molecular Weight434.75 g/mol
Exact Mass434.06
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(NCC3CC3)CC2)cc1I.Cl
InChIInChI=1S/C17H23IN2O.ClH/c1-12-2-5-14(10-16(12)18)17(21)20-8-6-15(7-9-20)19-11-13-3-4-13;/h2,5,10,13,15,19H,3-4,6-9,11H2,1H3;1H
InChIKeyIMBMHJSIAUBJHV-UHFFFAOYSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119621638
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119621694
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 119624921
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone;hydrochloride
CID 119624400
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxyphenyl)methanone;hydrochloride
CID 119624568
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119624318
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119625360
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263
[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone;hydrochloride
CID 119623132
[4-(cyclopropylmethylamino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 119624681

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride (CID 119625200) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCC(NCC3CC3)CC2)cc1I.Cl.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride?
The InChIKey is IMBMHJSIAUBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O.ClH/c1-12-2-5-14(10-16(12)18)17(21)20-8-6-15(7-9-20)19-11-13-3-4-13;/h2,5,10,13,15,19H,3-4,6-9,11H2,1H3;1H.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride has a molecular weight of 434.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119625200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).