1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea

C13H27N3O2 — CID 111438629

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESCCC(C)N(C)CCNC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H27N3O2/c1-4-11(2)16(3)9-8-14-12(17)15-10-13(18)6-5-7-13/h11,18H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyXRYHZSXYEZSXES-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.93
Rot. Bonds7

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea (PubChem CID 111438629) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
PubChem CID111438629
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESCCC(C)N(C)CCNC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H27N3O2/c1-4-11(2)16(3)9-8-14-12(17)15-10-13(18)6-5-7-13/h11,18H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyXRYHZSXYEZSXES-UHFFFAOYSA-N
XLogP0.93
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104207
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
1-(3-ethoxy-4-methylpentyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111542826
1-[(1-hydroxycyclohexyl)methyl]-3-[2-(N-methylanilino)ethyl]urea
CID 110936506
1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 111438270
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438588
(2S)-2-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]propanamide
CID 103814253
1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 110936450
1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 111426754
3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-4-methylpentanamide
CID 111539695
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-pyridin-4-ylurea
CID 51108571
2-(1-hydroxycyclohexyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 111464650

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea (CID 111438629) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea is CCC(C)N(C)CCNC(=O)NCC1(O)CCC1.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The InChIKey is XRYHZSXYEZSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-11(2)16(3)9-8-14-12(17)15-10-13(18)6-5-7-13/h11,18H,4-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea has a molecular weight of 257.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea is sourced from PubChem (CID 111438629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).