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

C18H31N3O3 — CID 110895654

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
SMILESCC(C)C(CNC(=O)NCC(O)c1ccco1)N1CCCCCC1
InChIInChI=1S/C18H31N3O3/c1-14(2)15(21-9-5-3-4-6-10-21)12-19-18(23)20-13-16(22)17-8-7-11-24-17/h7-8,11,14-16,22H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyYSFYUTMAQQLMMN-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.51
Rot. Bonds7

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

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea (PubChem CID 110895654) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
PubChem CID110895654
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
SMILESCC(C)C(CNC(=O)NCC(O)c1ccco1)N1CCCCCC1
InChIInChI=1S/C18H31N3O3/c1-14(2)15(21-9-5-3-4-6-10-21)12-19-18(23)20-13-16(22)17-8-7-11-24-17/h7-8,11,14-16,22H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyYSFYUTMAQQLMMN-UHFFFAOYSA-N
XLogP2.51
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-2-piperidin-1-ylbutyl)furan-2-carboxamide
CID 110402831
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-pyrrolidin-1-ylbutyl)urea
CID 110896232
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-hydroxybutyl)urea
CID 111336996
N-[1-(furan-2-yl)propyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 62634141
1-benzyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 24664373
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 71930287
1-[2-(2-chlorophenoxy)propyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 111508519
2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-1-pyrrolidin-1-ylethanone
CID 113406015
1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-(3-cyclopentylpropyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110893601
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]urea
CID 51116327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea (CID 110895654) is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea is CC(C)C(CNC(=O)NCC(O)c1ccco1)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
The InChIKey is YSFYUTMAQQLMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14(2)15(21-9-5-3-4-6-10-21)12-19-18(23)20-13-16(22)17-8-7-11-24-17/h7-8,11,14-16,22H,3-6,9-10,12-13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea?
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea has a molecular weight of 337.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea is sourced from PubChem (CID 110895654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).