1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea

C17H27N3O2 — CID 126443757

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCc1cccc(C[C@H](C)NC(=O)NCC2(O)CCCCC2)n1
InChIInChI=1S/C17H27N3O2/c1-13-7-6-8-15(19-13)11-14(2)20-16(21)18-12-17(22)9-4-3-5-10-17/h6-8,14,22H,3-5,9-12H2,1-2H3,(H2,18,20,21)/t14-/m0/s1
InChIKeyZJUQUAMVGJLJNM-AWEZNQCLSA-N
MW305.42 g/mol
LogP2.32
Rot. Bonds5

About 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea

1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea (PubChem CID 126443757) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
PubChem CID126443757
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCc1cccc(C[C@H](C)NC(=O)NCC2(O)CCCCC2)n1
InChIInChI=1S/C17H27N3O2/c1-13-7-6-8-15(19-13)11-14(2)20-16(21)18-12-17(22)9-4-3-5-10-17/h6-8,14,22H,3-5,9-12H2,1-2H3,(H2,18,20,21)/t14-/m0/s1
InChIKeyZJUQUAMVGJLJNM-AWEZNQCLSA-N
XLogP2.32
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea (CID 126443757) is 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea is Cc1cccc(C[C@H](C)NC(=O)NCC2(O)CCCCC2)n1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The InChIKey is ZJUQUAMVGJLJNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-7-6-8-15(19-13)11-14(2)20-16(21)18-12-17(22)9-4-3-5-10-17/h6-8,14,22H,3-5,9-12H2,1-2H3,(H2,18,20,21)/t14-/m0/s1.
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea is sourced from PubChem (CID 126443757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).