[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone

C21H28N2O2 — CID 97026862

IUPAC[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCC1=Cc2ccccc2OC1
InChIInChI=1S/C21H28N2O2/c1-2-16-13-23(21(24)17-7-8-17)10-9-19(16)22-12-15-11-18-5-3-4-6-20(18)25-14-15/h3-6,11,16-17,19,22H,2,7-10,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyOVCBABHDOUAVPV-LPHOPBHVSA-N
MW340.47 g/mol
LogP3.09
Rot. Bonds5

About [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone

[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone (PubChem CID 97026862) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone
PubChem CID97026862
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCC1=Cc2ccccc2OC1
InChIInChI=1S/C21H28N2O2/c1-2-16-13-23(21(24)17-7-8-17)10-9-19(16)22-12-15-11-18-5-3-4-6-20(18)25-14-15/h3-6,11,16-17,19,22H,2,7-10,12-14H2,1H3/t16-,19-/m0/s1
InChIKeyOVCBABHDOUAVPV-LPHOPBHVSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone (CID 97026862) is [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone is CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCC1=Cc2ccccc2OC1.
What is the InChIKey of [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone?
The InChIKey is OVCBABHDOUAVPV-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-16-13-23(21(24)17-7-8-17)10-9-19(16)22-12-15-11-18-5-3-4-6-20(18)25-14-15/h3-6,11,16-17,19,22H,2,7-10,12-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone?
[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone has a molecular weight of 340.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 97026862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).