1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

C19H27N5O2 — CID 97023278

IUPAC1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESC[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)NCc3nncn3C)c2)C1
InChIInChI=1S/C19H27N5O2/c1-14-5-3-8-17(9-14)26-12-15-6-4-7-16(10-15)22-19(25)20-11-18-23-21-13-24(18)2/h4,6-7,10,13-14,17H,3,5,8-9,11-12H2,1-2H3,(H2,20,22,25)/t14-,17-/m1/s1
InChIKeyXJQSQVRTFUFFKX-RHSMWYFYSA-N
MW357.46 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 97023278) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID97023278
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESC[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)NCc3nncn3C)c2)C1
InChIInChI=1S/C19H27N5O2/c1-14-5-3-8-17(9-14)26-12-15-6-4-7-16(10-15)22-19(25)20-11-18-23-21-13-24(18)2/h4,6-7,10,13-14,17H,3,5,8-9,11-12H2,1-2H3,(H2,20,22,25)/t14-,17-/m1/s1
InChIKeyXJQSQVRTFUFFKX-RHSMWYFYSA-N
XLogP3.23
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-(1H-imidazol-2-ylmethyl)-3-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]urea
CID 75438829
2-hydroxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 75437260
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71936006
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
CID 71883147
2-(cyclopropylmethylamino)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 119754463
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 60599967
(3R,4S)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928365
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-pyridin-4-ylethyl)oxamide
CID 86864516
methyl N-[4-methyl-1-[3-[(3-methylcyclohexyl)oxymethyl]anilino]-1-oxopentan-2-yl]carbamate
CID 60599927
4-amino-3-methoxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]butanamide
CID 120590544

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 97023278) is 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is C[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)NCc3nncn3C)c2)C1.
What is the InChIKey of 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is XJQSQVRTFUFFKX-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14-5-3-8-17(9-14)26-12-15-6-4-7-16(10-15)22-19(25)20-11-18-23-21-13-24(18)2/h4,6-7,10,13-14,17H,3,5,8-9,11-12H2,1-2H3,(H2,20,22,25)/t14-,17-/m1/s1.
What are the key properties of 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 357.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 97023278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).