(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide

C17H23ClN2O3 — CID 99778409

IUPAC(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCc2c(Cl)cccc21)N1CCC[C@H](OCCO)C1
InChIInChI=1S/C17H23ClN2O3/c18-15-5-1-4-14-13(15)6-7-16(14)19-17(22)20-8-2-3-12(11-20)23-10-9-21/h1,4-5,12,16,21H,2-3,6-11H2,(H,19,22)/t12-,16-/m0/s1
InChIKeyXKGVQVATNDWBLF-LRDDRELGSA-N
MW338.84 g/mol
LogP2.51
Rot. Bonds4

About (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide

(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide (PubChem CID 99778409) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide
PubChem CID99778409
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCc2c(Cl)cccc21)N1CCC[C@H](OCCO)C1
InChIInChI=1S/C17H23ClN2O3/c18-15-5-1-4-14-13(15)6-7-16(14)19-17(22)20-8-2-3-12(11-20)23-10-9-21/h1,4-5,12,16,21H,2-3,6-11H2,(H,19,22)/t12-,16-/m0/s1
InChIKeyXKGVQVATNDWBLF-LRDDRELGSA-N
XLogP2.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)pyrrolidine-1,3-dicarboxamide
CID 56819408
8-chloro-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136547243
[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]urea
CID 129403037
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
(3S)-3-ethoxy-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]piperidine-1-carboxamide
CID 95194911
N-(2,3-dihydro-1H-inden-1-yl)-3-hydroxypiperidine-1-carboxamide
CID 110882685
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111505257
(2R)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606343
3-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
CID 110882568
N-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 86947445
N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 127713950
cis-(1R,3S)-3-[(3-propoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106319520

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide (CID 99778409) is (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide is O=C(N[C@H]1CCc2c(Cl)cccc21)N1CCC[C@H](OCCO)C1.
What is the InChIKey of (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide?
The InChIKey is XKGVQVATNDWBLF-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-15-5-1-4-14-13(15)6-7-16(14)19-17(22)20-8-2-3-12(11-20)23-10-9-21/h1,4-5,12,16,21H,2-3,6-11H2,(H,19,22)/t12-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide?
(3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide is sourced from PubChem (CID 99778409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).