(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide

C18H21BrN2O2 — CID 94643888

IUPAC(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyMHVPASJNLKFXTQ-HZPDHXFCSA-N
MW377.28 g/mol
LogP2.88
Rot. Bonds3

About (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide

(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide (PubChem CID 94643888) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
PubChem CID94643888
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyMHVPASJNLKFXTQ-HZPDHXFCSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]urea
CID 100847199
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52533059
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94488724
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-methoxypentanamide
CID 86872157
6-bromo-N-(2-cyclohexylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 63450747
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N,N-dimethylpropanamide
CID 54935296
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 81338825
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
CID 103935624
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide (CID 94643888) is (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide is C#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21.
What is the InChIKey of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
The InChIKey is MHVPASJNLKFXTQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-2-9-21-10-4-3-5-16(21)18(22)20-15-8-11-23-17-7-6-13(19)12-14(15)17/h1,6-7,12,15-16H,3-5,8-11H2,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide?
(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide has a molecular weight of 377.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide is sourced from PubChem (CID 94643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).