3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide

C15H18ClIN2O2 — CID 52877022

IUPAC3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C15H18ClIN2O2/c16-11-4-5-13(17)12(8-11)15(21)19-7-1-2-10(9-19)3-6-14(18)20/h4-5,8,10H,1-3,6-7,9H2,(H2,18,20)/t10-/m0/s1
InChIKeyIRTVIHUQXQCGBA-JTQLQIEISA-N
MW420.68 g/mol
LogP3.06
Rot. Bonds4

About 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide

3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide (PubChem CID 52877022) has the molecular formula C15H18ClIN2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide
PubChem CID52877022
Molecular FormulaC15H18ClIN2O2
Molecular Weight420.68 g/mol
Exact Mass420.01
IUPAC Name3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2I)C1
InChIInChI=1S/C15H18ClIN2O2/c16-11-4-5-13(17)12(8-11)15(21)19-7-1-2-10(9-19)3-6-14(18)20/h4-5,8,10H,1-3,6-7,9H2,(H2,18,20)/t10-/m0/s1
InChIKeyIRTVIHUQXQCGBA-JTQLQIEISA-N
XLogP3.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 53.06
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-[(3S)-1-(4-fluoro-2-iodobenzoyl)piperidin-3-yl]propanamide
CID 95700358
[(3R)-3-aminopyrrolidin-1-yl]-(5-chloro-2-iodophenyl)methanone
CID 103805035
(2,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371472
(2-amino-5-chlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209681
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
3-[1-(2-aminobenzoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119945100
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
(2,4-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 55209548
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(5-chloro-2-iodophenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 103832102

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide?
The IUPAC name of 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide (CID 52877022) is 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide is NC(=O)CC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2I)C1.
What is the InChIKey of 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide?
The InChIKey is IRTVIHUQXQCGBA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClIN2O2/c16-11-4-5-13(17)12(8-11)15(21)19-7-1-2-10(9-19)3-6-14(18)20/h4-5,8,10H,1-3,6-7,9H2,(H2,18,20)/t10-/m0/s1.
What are the key properties of 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide?
3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide has a molecular weight of 420.68 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(5-chloro-2-iodobenzoyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 52877022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).