1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea

C17H30N6O2 — CID 166236571

IUPAC1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea
SMILESO=C(NCC(O)Cn1ccnn1)NCC1CCCN1C1CCCCC1
InChIInChI=1S/C17H30N6O2/c24-16(13-22-10-8-20-21-22)12-19-17(25)18-11-15-7-4-9-23(15)14-5-2-1-3-6-14/h8,10,14-16,24H,1-7,9,11-13H2,(H2,18,19,25)
InChIKeyXAIFNKXOHJWOFN-UHFFFAOYSA-N
MW350.47 g/mol
LogP0.74
Rot. Bonds7

About 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea

1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea (PubChem CID 166236571) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea
PubChem CID166236571
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea
SMILESO=C(NCC(O)Cn1ccnn1)NCC1CCCN1C1CCCCC1
InChIInChI=1S/C17H30N6O2/c24-16(13-22-10-8-20-21-22)12-19-17(25)18-11-15-7-4-9-23(15)14-5-2-1-3-6-14/h8,10,14-16,24H,1-7,9,11-13H2,(H2,18,19,25)
InChIKeyXAIFNKXOHJWOFN-UHFFFAOYSA-N
XLogP0.74
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 86265082
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CID 99987960
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CID 106612592
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CID 113856170
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CID 121151023
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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea (CID 166236571) is 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea is O=C(NCC(O)Cn1ccnn1)NCC1CCCN1C1CCCCC1.
What is the InChIKey of 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea?
The InChIKey is XAIFNKXOHJWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c24-16(13-22-10-8-20-21-22)12-19-17(25)18-11-15-7-4-9-23(15)14-5-2-1-3-6-14/h8,10,14-16,24H,1-7,9,11-13H2,(H2,18,19,25).
What are the key properties of 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea?
1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea has a molecular weight of 350.47 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[2-hydroxy-3-(triazol-1-yl)propyl]urea is sourced from PubChem (CID 166236571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).