3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea

C20H30N2O3 — CID 100661835

IUPAC3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
SMILESCN(CC1CC(O)C1)C(=O)N[C@H]1C[C@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H30N2O3/c1-20(2)17(11-18(20)25-13-14-7-5-4-6-8-14)21-19(24)22(3)12-15-9-16(23)10-15/h4-8,15-18,23H,9-13H2,1-3H3,(H,21,24)/t15?,16?,17-,18-/m0/s1
InChIKeyRBMSLGCHQYNBOD-FOIPXRHGSA-N
MW346.47 g/mol
LogP2.78
Rot. Bonds6

About 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea

3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea (PubChem CID 100661835) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
PubChem CID100661835
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
SMILESCN(CC1CC(O)C1)C(=O)N[C@H]1C[C@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C20H30N2O3/c1-20(2)17(11-18(20)25-13-14-7-5-4-6-8-14)21-19(24)22(3)12-15-9-16(23)10-15/h4-8,15-18,23H,9-13H2,1-3H3,(H,21,24)/t15?,16?,17-,18-/m0/s1
InChIKeyRBMSLGCHQYNBOD-FOIPXRHGSA-N
XLogP2.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-amine
CID 66358982
5-[(2,2-dimethyl-3-phenylmethoxycyclobutyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 146137042
(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile
CID 102346749
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
2-amino-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-4-phenylbutanamide
CID 114928737
3-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-1-methyl-1-[(1R)-1-pyridin-2-ylethyl]urea
CID 129377916
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
CID 107031679
cis-(1R,3S)-2,2-dimethyl-3-phenylmethoxy-N-(thiadiazol-4-ylmethyl)cyclobutan-1-amine
CID 124618678
3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122005126
3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
CID 129429818
(2S)-2-amino-N-(3-methoxy-2,2-dimethylcyclobutyl)-3-phenylpropanamide;hydrochloride
CID 119343152

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea (CID 100661835) is 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea is CN(CC1CC(O)C1)C(=O)N[C@H]1C[C@H](OCc2ccccc2)C1(C)C.
What is the InChIKey of 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The InChIKey is RBMSLGCHQYNBOD-FOIPXRHGSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2)17(11-18(20)25-13-14-7-5-4-6-8-14)21-19(24)22(3)12-15-9-16(23)10-15/h4-8,15-18,23H,9-13H2,1-3H3,(H,21,24)/t15?,16?,17-,18-/m0/s1.
What are the key properties of 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea has a molecular weight of 346.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea is sourced from PubChem (CID 100661835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).