1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea

C17H35N3O2 — CID 111505939

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C17H35N3O2/c1-13(2)15(20-8-6-7-9-20)11-18-16(22)19-12-17(4,5)10-14(3)21/h13-15,21H,6-12H2,1-5H3,(H2,18,19,22)
InChIKeyNHDIQRWMNAQIMA-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.20
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea (PubChem CID 111505939) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
PubChem CID111505939
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C17H35N3O2/c1-13(2)15(20-8-6-7-9-20)11-18-16(22)19-12-17(4,5)10-14(3)21/h13-15,21H,6-12H2,1-5H3,(H2,18,19,22)
InChIKeyNHDIQRWMNAQIMA-UHFFFAOYSA-N
XLogP2.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111507544
1-cyclohexyl-3-(3-methyl-2-piperidin-1-ylbutyl)urea
CID 110402862
1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110910079
3-(tert-butylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 61276030
2-(methylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)acetamide
CID 61276217
2-(methylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 62639167
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)butanamide
CID 110402825
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110895654
4-amino-2-methyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)butanamide
CID 80543957
N-(4-hydroxy-2,2-dimethylpentyl)thiomorpholine-4-carboxamide
CID 111507324
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479340
2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobutanoic acid
CID 103496866

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea (CID 111505939) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea is CC(O)CC(C)(C)CNC(=O)NCC(C(C)C)N1CCCC1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea?
The InChIKey is NHDIQRWMNAQIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-13(2)15(20-8-6-7-9-20)11-18-16(22)19-12-17(4,5)10-14(3)21/h13-15,21H,6-12H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea has a molecular weight of 313.49 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 111505939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).