1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea

C14H21BrN2O3 — CID 75518192

IUPAC1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
SMILESCOc1ccc([C@H](C)NC(=O)NCCC(C)O)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-9(18)6-7-16-14(19)17-10(2)12-5-4-11(20-3)8-13(12)15/h4-5,8-10,18H,6-7H2,1-3H3,(H2,16,17,19)/t9?,10-/m0/s1
InChIKeyHTPXBUXAXCSKIS-AXDSSHIGSA-N
MW345.24 g/mol
LogP2.59
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea

1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea (PubChem CID 75518192) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
PubChem CID75518192
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
SMILESCOc1ccc([C@H](C)NC(=O)NCCC(C)O)c(Br)c1
InChIInChI=1S/C14H21BrN2O3/c1-9(18)6-7-16-14(19)17-10(2)12-5-4-11(20-3)8-13(12)15/h4-5,8-10,18H,6-7H2,1-3H3,(H2,16,17,19)/t9?,10-/m0/s1
InChIKeyHTPXBUXAXCSKIS-AXDSSHIGSA-N
XLogP2.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxybutyl)-3-[1-(4-propan-2-yloxyphenyl)ethyl]urea
CID 111337153
2-amino-N-(3-hydroxybutyl)-5-methoxybenzamide
CID 64927216
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 47048402
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
CID 98953347
3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 97336153
4-[1-(2,4-dimethoxyphenyl)ethylamino]butan-2-ol
CID 64910690
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
N-(3-hydroxybutyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 111433362
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 51083709
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]urea
CID 96516422

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea (CID 75518192) is 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea is COc1ccc([C@H](C)NC(=O)NCCC(C)O)c(Br)c1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea?
The InChIKey is HTPXBUXAXCSKIS-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(18)6-7-16-14(19)17-10(2)12-5-4-11(20-3)8-13(12)15/h4-5,8-10,18H,6-7H2,1-3H3,(H2,16,17,19)/t9?,10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea?
1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea has a molecular weight of 345.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 75518192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).