N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide

C13H21N3O5 — CID 164762981

IUPACN-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide
SMILESCCCCN(C(=O)NCC1CO1)C(=O)N(C=O)CC1CO1
InChIInChI=1S/C13H21N3O5/c1-2-3-4-16(12(18)14-5-10-7-20-10)13(19)15(9-17)6-11-8-21-11/h9-11H,2-8H2,1H3,(H,14,18)
InChIKeyFSDLYDJPRHUTFP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.17
Rot. Bonds8

About N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide

N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide (PubChem CID 164762981) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide.

Molecular Properties

Compound NameN-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide
PubChem CID164762981
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC NameN-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide
SMILESCCCCN(C(=O)NCC1CO1)C(=O)N(C=O)CC1CO1
InChIInChI=1S/C13H21N3O5/c1-2-3-4-16(12(18)14-5-10-7-20-10)13(19)15(9-17)6-11-8-21-11/h9-11H,2-8H2,1H3,(H,14,18)
InChIKeyFSDLYDJPRHUTFP-UHFFFAOYSA-N
XLogP0.17
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1,3-bis(oxiran-2-ylmethyl)urea
CID 18350061
1,3-Bis[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20512028
2-Ethyloxirane;1-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 87281824
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
N-[formyl(oxiran-2-ylmethyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide
CID 89365436
3-Ethyl-1,1-bis(oxiran-2-ylmethyl)urea
CID 90100578
1-(3-Hydroxypropylcarbamoyl)-1,3-bis(oxiran-2-ylmethyl)urea
CID 90243288
1-Methyl-1,3-bis(oxiran-2-ylmethyl)-3-(oxiran-2-ylmethylcarbamoyl)urea
CID 117749983
N-(oxiran-2-ylmethyl)-N-[oxiran-2-ylmethyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]formamide
CID 124007174
N-[cyclopropylmethyl-[cyclopropylmethyl(oxiran-2-ylmethyl)carbamoyl]carbamoyl]formamide
CID 134476675

Frequently Asked Questions

What is the IUPAC name of N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide?
The IUPAC name of N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide (CID 164762981) is N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide.
What is the SMILES notation for N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide?
The canonical SMILES for N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide is CCCCN(C(=O)NCC1CO1)C(=O)N(C=O)CC1CO1.
What is the InChIKey of N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide?
The InChIKey is FSDLYDJPRHUTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-2-3-4-16(12(18)14-5-10-7-20-10)13(19)15(9-17)6-11-8-21-11/h9-11H,2-8H2,1H3,(H,14,18).
What are the key properties of N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide?
N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide has a molecular weight of 299.33 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butyl(oxiran-2-ylmethylcarbamoyl)carbamoyl]-N-(oxiran-2-ylmethyl)formamide is sourced from PubChem (CID 164762981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).