1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea

C12H25N3O — CID 115590501

IUPAC1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)CN1CCCC1
InChIInChI=1S/C12H25N3O/c1-3-4-7-13-12(16)14-11(2)10-15-8-5-6-9-15/h11H,3-10H2,1-2H3,(H2,13,14,16)
InChIKeyRZQWBYHDPRJDPW-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.57
Rot. Bonds6

About 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea

1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea (PubChem CID 115590501) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
PubChem CID115590501
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)CN1CCCC1
InChIInChI=1S/C12H25N3O/c1-3-4-7-13-12(16)14-11(2)10-15-8-5-6-9-15/h11H,3-10H2,1-2H3,(H2,13,14,16)
InChIKeyRZQWBYHDPRJDPW-UHFFFAOYSA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755
1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea
CID 113224004
(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838972
N-pentyl-2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanamide
CID 61473930
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
1-butyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 113229167
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475973
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea?
The IUPAC name of 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea (CID 115590501) is 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea?
The canonical SMILES for 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea is CCCCNC(=O)NC(C)CN1CCCC1.
What is the InChIKey of 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea?
The InChIKey is RZQWBYHDPRJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-4-7-13-12(16)14-11(2)10-15-8-5-6-9-15/h11H,3-10H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea?
1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea has a molecular weight of 227.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea is sourced from PubChem (CID 115590501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).