1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea

C17H28N2O2 — CID 40635447

IUPAC1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N([C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C17H28N2O2/c1-6-13(4)19(14(5)7-2)17(20)18-15-11-9-10-12-16(15)21-8-3/h9-14H,6-8H2,1-5H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyDAWPNSXFYHEEJY-KBPBESRZSA-N
MW292.42 g/mol
LogP4.52
Rot. Bonds7

About 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea

1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea (PubChem CID 40635447) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea
PubChem CID40635447
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N([C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C17H28N2O2/c1-6-13(4)19(14(5)7-2)17(20)18-15-11-9-10-12-16(15)21-8-3/h9-14H,6-8H2,1-5H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyDAWPNSXFYHEEJY-KBPBESRZSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61181189
N-(2-ethoxyphenyl)-3-methylbutanamide
CID 849236
3-(2-ethoxyphenyl)-1-ethyl-1-phenylurea
CID 108991523
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
1-(1-acetylpiperidin-4-yl)-3-(2-ethoxyphenyl)-1-propan-2-ylurea
CID 22510706
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
CID 174193763
CID 174193763
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-propan-2-ylazanium
CID 2533842
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
1-(2-ethoxyphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812234

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea (CID 40635447) is 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)N([C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea?
The InChIKey is DAWPNSXFYHEEJY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-13(4)19(14(5)7-2)17(20)18-15-11-9-10-12-16(15)21-8-3/h9-14H,6-8H2,1-5H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea?
1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea has a molecular weight of 292.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2S)-butan-2-yl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 40635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).