3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea

C16H33N3O2 — CID 110895656

IUPAC3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C16H33N3O2/c1-4-18(11-12-20)16(21)17-13-15(14(2)3)19-9-7-5-6-8-10-19/h14-15,20H,4-13H2,1-3H3,(H,17,21)
InChIKeyNHBOWZIZZJSIGP-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.91
Rot. Bonds7

About 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 110895656) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID110895656
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C16H33N3O2/c1-4-18(11-12-20)16(21)17-13-15(14(2)3)19-9-7-5-6-8-10-19/h14-15,20H,4-13H2,1-3H3,(H,17,21)
InChIKeyNHBOWZIZZJSIGP-UHFFFAOYSA-N
XLogP1.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-1-(3-methylbutyl)-3-[(2R)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-2-yl]urea
CID 69930672
1-(2-Hydroxyethyl)-1-(3-methylbutyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)pentan-2-yl]urea
CID 77745664
3-[2-(Azepan-1-yl)ethyl]-1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)urea
CID 90767127
1-[2-[2-(Diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3-tridecan-7-ylurea
CID 156257564
1-[2-(Azepan-1-yl)-3-methylbutyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 55793423
N-(3-methyl-2-morpholin-4-ylbutyl)azepane-1-carboxamide
CID 60472131
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 63309697
N-cyclohexyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310217
N-[(2S)-1-hydroxypropan-2-yl]azepane-1-carboxamide
CID 79151760
N-(1-hydroxy-4-methylpentan-2-yl)azepane-1-carboxamide
CID 79152110
N-[(2R)-1-hydroxypropan-2-yl]azepane-1-carboxamide
CID 79152735
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]azepane-1-carboxamide
CID 79254950

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 110895656) is 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is NHBOWZIZZJSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-4-18(11-12-20)16(21)17-13-15(14(2)3)19-9-7-5-6-8-10-19/h14-15,20H,4-13H2,1-3H3,(H,17,21).
What are the key properties of 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 299.46 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110895656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).