1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea

C12H21N3O4 — CID 138717456

IUPAC1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea
SMILESCCCCNC(=O)N(CC1CO1)C(=O)NCC1CO1
InChIInChI=1S/C12H21N3O4/c1-2-3-4-13-11(16)15(6-10-8-19-10)12(17)14-5-9-7-18-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyWXVVCCZPLIVGEN-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.31
Rot. Bonds7

About 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea

1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea (PubChem CID 138717456) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea
PubChem CID138717456
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea
SMILESCCCCNC(=O)N(CC1CO1)C(=O)NCC1CO1
InChIInChI=1S/C12H21N3O4/c1-2-3-4-13-11(16)15(6-10-8-19-10)12(17)14-5-9-7-18-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyWXVVCCZPLIVGEN-UHFFFAOYSA-N
XLogP0.31
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-1,3-bis(oxiran-2-ylmethyl)urea
CID 18350061
1,3-Bis(oxiran-2-ylmethyl)urea
CID 20331550
1,3-Bis[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512028
1,3-Bis[(2,3-dimethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512048
1-Butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 23083504
1,3-Bis[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 23496527
2-Ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 87281824
1-(Oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;2-propyloxirane
CID 87374363
1,3-Bis(oxiran-2-ylmethyl)-1-(oxiran-2-ylmethylcarbamoyl)urea
CID 88324956
Carbamoylurea;1-(oxiran-2-ylmethyl)-3-(oxiran-2-ylmethylcarbamoyl)urea;oxolane
CID 88692153
3-(oxiran-2-ylmethyl)-1-[[(2S)-oxiran-2-yl]methyl]-1-(oxiran-2-ylmethylcarbamoyl)urea
CID 89020626
1-(Hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea
CID 89219969

Frequently Asked Questions

What is the IUPAC name of 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The IUPAC name of 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea (CID 138717456) is 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The canonical SMILES for 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea is CCCCNC(=O)N(CC1CO1)C(=O)NCC1CO1.
What is the InChIKey of 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The InChIKey is WXVVCCZPLIVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-2-3-4-13-11(16)15(6-10-8-19-10)12(17)14-5-9-7-18-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea?
1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea has a molecular weight of 271.32 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 138717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).