1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea

C20H32N2O3 — CID 60577047

IUPAC1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea
SMILESCC(C)CCC(C)NC(=O)Nc1ccccc1OCC1CCCCO1
InChIInChI=1S/C20H32N2O3/c1-15(2)11-12-16(3)21-20(23)22-18-9-4-5-10-19(18)25-14-17-8-6-7-13-24-17/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyTYCRBKMLJNOOLW-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.58
Rot. Bonds8

About 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea

1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea (PubChem CID 60577047) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea
PubChem CID60577047
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea
SMILESCC(C)CCC(C)NC(=O)Nc1ccccc1OCC1CCCCO1
InChIInChI=1S/C20H32N2O3/c1-15(2)11-12-16(3)21-20(23)22-18-9-4-5-10-19(18)25-14-17-8-6-7-13-24-17/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyTYCRBKMLJNOOLW-UHFFFAOYSA-N
XLogP4.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(oxan-2-ylmethoxy)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60577378
2-amino-N-[2-(oxan-2-ylmethoxy)phenyl]acetamide
CID 119302622
N-[4-[2-(oxan-2-ylmethoxy)anilino]-4-oxobutan-2-yl]benzamide
CID 86835563
1-hexyl-3-[2-(oxan-2-ylmethoxy)phenyl]urea
CID 60577155
N-[2-(oxan-2-ylmethoxy)phenyl]but-2-ynamide
CID 167985248
4-(2-methylpropyl)-N-[2-[[(2S)-oxan-2-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 129368185
3-amino-N-[2-(oxan-2-ylmethoxy)phenyl]propanamide;hydrochloride
CID 119302619
4-methyl-4-[[2-(oxan-2-ylmethoxy)phenyl]carbamoylamino]pentanoic acid
CID 122077814
N-[2-(2-methylpropoxy)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17222367
(2S,5R)-5-(aminomethyl)-N-[2-(oxan-2-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120789636
N-[2-(oxolan-2-ylmethoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17170147
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea?
The IUPAC name of 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea (CID 60577047) is 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea is CC(C)CCC(C)NC(=O)Nc1ccccc1OCC1CCCCO1.
What is the InChIKey of 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea?
The InChIKey is TYCRBKMLJNOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15(2)11-12-16(3)21-20(23)22-18-9-4-5-10-19(18)25-14-17-8-6-7-13-24-17/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea?
1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea has a molecular weight of 348.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 60577047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).