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

C10H21N3O — CID 62540044

IUPAC1-butyl-3-(pyrrolidin-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CCCN1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-9-5-4-7-11-9/h9,11H,2-8H2,1H3,(H2,12,13,14)
InChIKeyFJAPCYNSLWDKGO-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.84
Rot. Bonds5

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

1-butyl-3-(pyrrolidin-2-ylmethyl)urea (PubChem CID 62540044) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-butyl-3-(pyrrolidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(pyrrolidin-2-ylmethyl)urea
PubChem CID62540044
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-butyl-3-(pyrrolidin-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CCCN1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-9-5-4-7-11-9/h9,11H,2-8H2,1H3,(H2,12,13,14)
InChIKeyFJAPCYNSLWDKGO-UHFFFAOYSA-N
XLogP0.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234373
N-[[(2R)-pyrrolidin-2-yl]methyl]pentanamide;hydrochloride
CID 175666343
N-butylacetamide;pyrrolidin-2-ylmethanol
CID 144581218
1-ethyl-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972281
1-(2-piperidin-1-ylethyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235868
N-octyl-2-pyrrolidin-2-ylacetamide
CID 115567860
1-butyl-3-(2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylmethyl)urea
CID 165476732
1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea
CID 117234673
2-chloro-N-(pyrrolidin-2-ylmethyl)acetamide
CID 71302527
N-(pyrrolidin-2-ylmethyl)but-2-ynamide
CID 107990230
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
piperidin-2-ylmethyl N-butylcarbamate
CID 79337301

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(pyrrolidin-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3-(pyrrolidin-2-ylmethyl)urea (CID 62540044) is 1-butyl-3-(pyrrolidin-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-(pyrrolidin-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-(pyrrolidin-2-ylmethyl)urea is CCCCNC(=O)NCC1CCCN1.
What is the InChIKey of 1-butyl-3-(pyrrolidin-2-ylmethyl)urea?
The InChIKey is FJAPCYNSLWDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-9-5-4-7-11-9/h9,11H,2-8H2,1H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-(pyrrolidin-2-ylmethyl)urea?
1-butyl-3-(pyrrolidin-2-ylmethyl)urea has a molecular weight of 199.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(pyrrolidin-2-ylmethyl)urea is sourced from PubChem (CID 62540044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).