butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea

C14H23N3O4 — CID 21117437

IUPACbutan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea
SMILESCCC(C)NC(=O)O.CN(C)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C9H12N2O2.C5H11NO2/c1-11(2)9(13)10-7-4-3-5-8(12)6-7;1-3-4(2)6-5(7)8/h3-6,12H,1-2H3,(H,10,13);4,6H,3H2,1-2H3,(H,7,8)
InChIKeyJULQMWGWZQKWPH-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.54
Rot. Bonds3

About butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea

butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea (PubChem CID 21117437) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea.

Molecular Properties

Compound Namebutan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea
PubChem CID21117437
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namebutan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea
SMILESCCC(C)NC(=O)O.CN(C)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C9H12N2O2.C5H11NO2/c1-11(2)9(13)10-7-4-3-5-8(12)6-7;1-3-4(2)6-5(7)8/h3-6,12H,1-2H3,(H,10,13);4,6H,3H2,1-2H3,(H,7,8)
InChIKeyJULQMWGWZQKWPH-UHFFFAOYSA-N
XLogP2.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylamino)-N-(3-hydroxyphenyl)acetamide
CID 61166125
1-tert-butyl-1-ethyl-3-(3-hydroxyphenyl)urea
CID 108895856
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
4-(butan-2-ylsulfamoyl)-N-(3-hydroxyphenyl)benzamide
CID 78783239
N-(3-hydroxyphenyl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51973354
(2R)-2-hydroxy-N-(3-hydroxyphenyl)propanamide
CID 130735484
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357

Frequently Asked Questions

What is the IUPAC name of butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea?
The IUPAC name of butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea (CID 21117437) is butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea.
What is the SMILES notation for butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea?
The canonical SMILES for butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea is CCC(C)NC(=O)O.CN(C)C(=O)Nc1cccc(O)c1.
What is the InChIKey of butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea?
The InChIKey is JULQMWGWZQKWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C5H11NO2/c1-11(2)9(13)10-7-4-3-5-8(12)6-7;1-3-4(2)6-5(7)8/h3-6,12H,1-2H3,(H,10,13);4,6H,3H2,1-2H3,(H,7,8).
What are the key properties of butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea?
butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea has a molecular weight of 297.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylcarbamic acid;3-(3-hydroxyphenyl)-1,1-dimethylurea is sourced from PubChem (CID 21117437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).