(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol

C22H28N2O3 — CID 100733600

IUPAC(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccccc1[C@H](C)N1CCN([C@@H]2COc3ccccc3[C@@H]2O)CC1
InChIInChI=1S/C22H28N2O3/c1-16(17-7-3-5-9-20(17)26-2)23-11-13-24(14-12-23)19-15-27-21-10-6-4-8-18(21)22(19)25/h3-10,16,19,22,25H,11-15H2,1-2H3/t16-,19+,22-/m0/s1
InChIKeyYIZZSMDIJWTOMK-NBCNXNJRSA-N
MW368.48 g/mol
LogP2.87
Rot. Bonds4

About (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol

(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 100733600) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
PubChem CID100733600
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccccc1[C@H](C)N1CCN([C@@H]2COc3ccccc3[C@@H]2O)CC1
InChIInChI=1S/C22H28N2O3/c1-16(17-7-3-5-9-20(17)26-2)23-11-13-24(14-12-23)19-15-27-21-10-6-4-8-18(21)22(19)25/h3-10,16,19,22,25H,11-15H2,1-2H3/t16-,19+,22-/m0/s1
InChIKeyYIZZSMDIJWTOMK-NBCNXNJRSA-N
XLogP2.87
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
CID 82186516
1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidin-4-one
CID 82186520
3-(4-methylazepan-1-yl)-3,4-dihydro-2H-chromen-4-ol
CID 63622299
1-[4-(4-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82187050
3-[3-(diethylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 63165497
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
6-ethoxy-3-piperidin-1-yl-3,4-dihydro-2H-chromen-4-ol
CID 82187147
N-methyl-3-(4-propan-2-ylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103495167
(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 100733785
(2S)-1-ethoxy-3-[4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-2-ol
CID 97213571
1-(4-methoxybutyl)-4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazine
CID 97214554

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol (CID 100733600) is (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol is COc1ccccc1[C@H](C)N1CCN([C@@H]2COc3ccccc3[C@@H]2O)CC1.
What is the InChIKey of (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is YIZZSMDIJWTOMK-NBCNXNJRSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(17-7-3-5-9-20(17)26-2)23-11-13-24(14-12-23)19-15-27-21-10-6-4-8-18(21)22(19)25/h3-10,16,19,22,25H,11-15H2,1-2H3/t16-,19+,22-/m0/s1.
What are the key properties of (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol?
(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 368.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 100733600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).