1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea

C12H25N3O — CID 106613384

IUPAC1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea
SMILESCCCCN(CC1CCCN1)C(=O)N(C)C
InChIInChI=1S/C12H25N3O/c1-4-5-9-15(12(16)14(2)3)10-11-7-6-8-13-11/h11,13H,4-10H2,1-3H3
InChIKeyQOBHUSGDAPHPJX-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.52
Rot. Bonds5

About 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea

1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea (PubChem CID 106613384) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea
PubChem CID106613384
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea
SMILESCCCCN(CC1CCCN1)C(=O)N(C)C
InChIInChI=1S/C12H25N3O/c1-4-5-9-15(12(16)14(2)3)10-11-7-6-8-13-11/h11,13H,4-10H2,1-3H3
InChIKeyQOBHUSGDAPHPJX-UHFFFAOYSA-N
XLogP1.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-3-methoxy-N-(pyrrolidin-2-ylmethyl)propanamide
CID 106612022
N-butyl-N-(pyrrolidin-2-ylmethyl)cyclopent-3-ene-1-carboxamide
CID 106612077
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 22689623
N-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 28598118
N-propyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106610345
N-butyl-N-(pyrrolidin-2-ylmethyl)oxane-2-carboxamide
CID 106612018
N-butyl-2-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612351
N-butyl-5-oxo-N-(pyrrolidin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 106611873
N-propyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 106610515
N-butyl-N-ethyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119676464
2-[butyl(pyrrolidin-2-ylmethyl)amino]-N-methylacetamide
CID 106616577
N-butyl-N-[[(2R)-piperidin-2-yl]methyl]butan-1-amine
CID 28983352

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea (CID 106613384) is 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea is CCCCN(CC1CCCN1)C(=O)N(C)C.
What is the InChIKey of 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea?
The InChIKey is QOBHUSGDAPHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-5-9-15(12(16)14(2)3)10-11-7-6-8-13-11/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea?
1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea has a molecular weight of 227.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-dimethyl-1-(pyrrolidin-2-ylmethyl)urea is sourced from PubChem (CID 106613384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).