3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea

C21H28N2O3 — CID 122567269

IUPAC3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea
SMILESO=C(N[C@@H]1CCCC[C@H]1O)N(CCCO)Cc1cccc2ccccc12
InChIInChI=1S/C21H28N2O3/c24-14-6-13-23(21(26)22-19-11-3-4-12-20(19)25)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20,24-25H,3-4,6,11-15H2,(H,22,26)/t19-,20-/m1/s1
InChIKeyPZWXPNMPPLQRRS-WOJBJXKFSA-N
MW356.47 g/mol
LogP3.04
Rot. Bonds6

About 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea

3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea (PubChem CID 122567269) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea
PubChem CID122567269
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea
SMILESO=C(N[C@@H]1CCCC[C@H]1O)N(CCCO)Cc1cccc2ccccc12
InChIInChI=1S/C21H28N2O3/c24-14-6-13-23(21(26)22-19-11-3-4-12-20(19)25)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20,24-25H,3-4,6,11-15H2,(H,22,26)/t19-,20-/m1/s1
InChIKeyPZWXPNMPPLQRRS-WOJBJXKFSA-N
XLogP3.04
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea (CID 122567269) is 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea is O=C(N[C@@H]1CCCC[C@H]1O)N(CCCO)Cc1cccc2ccccc12.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea?
The InChIKey is PZWXPNMPPLQRRS-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-14-6-13-23(21(26)22-19-11-3-4-12-20(19)25)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20,24-25H,3-4,6,11-15H2,(H,22,26)/t19-,20-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea?
3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea has a molecular weight of 356.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 122567269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).