1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea

C21H32N2O3 — CID 54000558

IUPAC1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCC1(C2CCCCC2)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C21H32N2O3/c1-14-9-8-10-15(2)19(14)23-20(24)22-13-21(18-11-6-5-7-12-18)25-16(3)17(4)26-21/h8-10,16-18H,5-7,11-13H2,1-4H3,(H2,22,23,24)/t16-,17-/m1/s1
InChIKeyKLGVWIKPZYXVPX-IAGOWNOFSA-N
MW360.50 g/mol
LogP4.53
Rot. Bonds4

About 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea

1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 54000558) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
PubChem CID54000558
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCC1(C2CCCCC2)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C21H32N2O3/c1-14-9-8-10-15(2)19(14)23-20(24)22-13-21(18-11-6-5-7-12-18)25-16(3)17(4)26-21/h8-10,16-18H,5-7,11-13H2,1-4H3,(H2,22,23,24)/t16-,17-/m1/s1
InChIKeyKLGVWIKPZYXVPX-IAGOWNOFSA-N
XLogP4.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea with MolForge

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Related Compounds

1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 54065612
1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19781977
1-(2,6-dimethylphenyl)-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113214053
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
N-(2,6-dimethylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 60690462
1-(2,6-dimethylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 6623844
cyclooctyl-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9265308
N-(2,6-dimethylphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684578
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
1-cyclohexyl-3-(2-ethyl-6-methylphenyl)urea
CID 3326830
1-(2,6-dimethylphenyl)-3-(2-fluoroethyl)urea
CID 59778684
N-cycloheptyl-N'-(2,6-dimethylphenyl)oxamide
CID 7541637

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea (CID 54000558) is 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NCC1(C2CCCCC2)O[C@H](C)[C@@H](C)O1.
What is the InChIKey of 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is KLGVWIKPZYXVPX-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14-9-8-10-15(2)19(14)23-20(24)22-13-21(18-11-6-5-7-12-18)25-16(3)17(4)26-21/h8-10,16-18H,5-7,11-13H2,1-4H3,(H2,22,23,24)/t16-,17-/m1/s1.
What are the key properties of 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 360.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 54000558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).