[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone

C14H18ClIN2O — CID 103209483

IUPAC[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
SMILESNCCC1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClIN2O/c15-12-9-11(1-2-13(12)16)14(19)18-7-4-10(3-6-17)5-8-18/h1-2,9-10H,3-8,17H2
InChIKeyXSBCHWKWABYDOE-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.15
Rot. Bonds3

About [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone

[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone (PubChem CID 103209483) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
PubChem CID103209483
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
SMILESNCCC1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClIN2O/c15-12-9-11(1-2-13(12)16)14(19)18-7-4-10(3-6-17)5-8-18/h1-2,9-10H,3-8,17H2
InChIKeyXSBCHWKWABYDOE-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.15
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
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(4-aminopiperidin-1-yl)-(4-chloro-3-iodophenyl)methanone;hydrochloride
CID 119376696
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The IUPAC name of [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone (CID 103209483) is [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The canonical SMILES for [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone is NCCC1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
The InChIKey is XSBCHWKWABYDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c15-12-9-11(1-2-13(12)16)14(19)18-7-4-10(3-6-17)5-8-18/h1-2,9-10H,3-8,17H2.
What are the key properties of [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone?
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone has a molecular weight of 392.67 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone is sourced from PubChem (CID 103209483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).