1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea

C19H28N2O4 — CID 138022701

IUPAC1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea
SMILESCOc1cccc2c1OCCC2NC(=O)NCC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C19H28N2O4/c1-24-17-8-4-6-14-15(10-12-25-18(14)17)21-19(23)20-11-9-13-5-2-3-7-16(13)22/h4,6,8,13,15-16,22H,2-3,5,7,9-12H2,1H3,(H2,20,21,23)/t13-,15?,16-/m0/s1
InChIKeyYWLDLWSEFBTGGY-VFDRBLODSA-N
MW348.44 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea

1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea (PubChem CID 138022701) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea.

Molecular Properties

Compound Name1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea
PubChem CID138022701
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea
SMILESCOc1cccc2c1OCCC2NC(=O)NCC[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C19H28N2O4/c1-24-17-8-4-6-14-15(10-12-25-18(14)17)21-19(23)20-11-9-13-5-2-3-7-16(13)22/h4,6,8,13,15-16,22H,2-3,5,7,9-12H2,1H3,(H2,20,21,23)/t13-,15?,16-/m0/s1
InChIKeyYWLDLWSEFBTGGY-VFDRBLODSA-N
XLogP2.76
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea?
The IUPAC name of 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea (CID 138022701) is 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea.
What is the SMILES notation for 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea?
The canonical SMILES for 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea is COc1cccc2c1OCCC2NC(=O)NCC[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea?
The InChIKey is YWLDLWSEFBTGGY-VFDRBLODSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-24-17-8-4-6-14-15(10-12-25-18(14)17)21-19(23)20-11-9-13-5-2-3-7-16(13)22/h4,6,8,13,15-16,22H,2-3,5,7,9-12H2,1H3,(H2,20,21,23)/t13-,15?,16-/m0/s1.
What are the key properties of 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea?
1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea has a molecular weight of 348.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea is sourced from PubChem (CID 138022701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).