(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone

C16H20ClIN2O — CID 103807433

IUPAC(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20ClIN2O/c17-14-9-12(3-4-15(14)18)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11/h3-4,9,11,13,19H,1-2,5-8,10H2
InChIKeyVGJRXHUBNQHZNC-UHFFFAOYSA-N
MW418.71 g/mol
LogP3.55
Rot. Bonds4

About (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone

(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone (PubChem CID 103807433) has the molecular formula C16H20ClIN2O and a molecular weight of 418.71 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
PubChem CID103807433
Molecular FormulaC16H20ClIN2O
Molecular Weight418.71 g/mol
Exact Mass418.03
IUPAC Name(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20ClIN2O/c17-14-9-12(3-4-15(14)18)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11/h3-4,9,11,13,19H,1-2,5-8,10H2
InChIKeyVGJRXHUBNQHZNC-UHFFFAOYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 53.55
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

[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119621638
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-iodo-4-methylphenyl)methanone;hydrochloride
CID 119625200
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 81487303
(2-chlorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81297532
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119624318
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(2-chloro-5-hydroxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 106502684
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 119624921

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone (CID 103807433) is (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone is O=C(c1ccc(I)c(Cl)c1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The InChIKey is VGJRXHUBNQHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN2O/c17-14-9-12(3-4-15(14)18)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11/h3-4,9,11,13,19H,1-2,5-8,10H2.
What are the key properties of (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone has a molecular weight of 418.71 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 103807433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).