[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone

C17H20IN3O — CID 75513682

IUPAC[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
SMILESNCC1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1
InChIInChI=1S/C17H20IN3O/c18-14-3-1-4-15(11-14)21-8-2-5-16(21)17(22)20-9-6-13(12-19)7-10-20/h1-5,8,11,13H,6-7,9-10,12,19H2
InChIKeyRLCFGPTXTHAQFS-UHFFFAOYSA-N
MW409.27 g/mol
LogP2.89
Rot. Bonds3

About [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone

[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone (PubChem CID 75513682) has the molecular formula C17H20IN3O and a molecular weight of 409.27 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
PubChem CID75513682
Molecular FormulaC17H20IN3O
Molecular Weight409.27 g/mol
Exact Mass409.07
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
SMILESNCC1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1
InChIInChI=1S/C17H20IN3O/c18-14-3-1-4-15(11-14)21-8-2-5-16(21)17(22)20-9-6-13(12-19)7-10-20/h1-5,8,11,13H,6-7,9-10,12,19H2
InChIKeyRLCFGPTXTHAQFS-UHFFFAOYSA-N
XLogP2.89
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone
CID 71882614
[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881866
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86905735
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891
[4-(aminomethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone;hydrochloride
CID 166451635
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 62061622
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone (CID 75513682) is [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone is NCC1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The InChIKey is RLCFGPTXTHAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O/c18-14-3-1-4-15(11-14)21-8-2-5-16(21)17(22)20-9-6-13(12-19)7-10-20/h1-5,8,11,13H,6-7,9-10,12,19H2.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone has a molecular weight of 409.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 75513682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).