[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate

C15H29N3O5 — CID 88501401

IUPAC[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate
SMILESCCCCNC(=O)ON(CC1COCCO1)C(=O)NCCCC
InChIInChI=1S/C15H29N3O5/c1-3-5-7-16-14(19)18(11-13-12-21-9-10-22-13)23-15(20)17-8-6-4-2/h13H,3-12H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPEBCNUVCTGSITI-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.65
Rot. Bonds8

About [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate

[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate (PubChem CID 88501401) has the molecular formula C15H29N3O5 and a molecular weight of 331.41 g/mol. Its IUPAC name is [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate.

Molecular Properties

Compound Name[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate
PubChem CID88501401
Molecular FormulaC15H29N3O5
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Name[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate
SMILESCCCCNC(=O)ON(CC1COCCO1)C(=O)NCCCC
InChIInChI=1S/C15H29N3O5/c1-3-5-7-16-14(19)18(11-13-12-21-9-10-22-13)23-15(20)17-8-6-4-2/h13H,3-12H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPEBCNUVCTGSITI-UHFFFAOYSA-N
XLogP1.65
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{[(S)-1,4-dioxan-2-yl]methyl}-3-ethyl-1-methylurea
CID 97041017
[1-[(2-Acetyloxy-3-methoxypropyl)carbamoylamino]-3-methoxypropan-2-yl] acetate
CID 162417920
1-(1,4-Dioxan-2-ylmethyl)-3-methylurea;ethane
CID 178808253
Ethyl 2-(1,4-dioxan-2-ylmethylcarbamoylamino)acetate
CID 54893509
1-((1,4-Dioxan-2-yl)methyl)-3-ethyl-1-methylurea
CID 71801593
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-ethyl-1-methylurea
CID 97041016
1-Butyl-3-(1,4-dioxan-2-ylmethyl)urea
CID 115585955
1-(1,4-Dioxan-2-ylmethyl)-3-propylurea
CID 115585956
1-(1,4-Dioxan-2-ylmethyl)-3-ethylurea
CID 115585957
3-(1,4-Dioxan-2-ylmethyl)-1,1-dimethylurea
CID 115589201
3-(1,4-Dioxan-2-ylmethyl)-1-ethyl-1-methylurea
CID 115604017
1-(1,4-Dioxan-2-ylmethyl)-3-methoxyurea
CID 130677318

Frequently Asked Questions

What is the IUPAC name of [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate?
The IUPAC name of [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate (CID 88501401) is [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate.
What is the SMILES notation for [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate?
The canonical SMILES for [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate is CCCCNC(=O)ON(CC1COCCO1)C(=O)NCCCC.
What is the InChIKey of [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate?
The InChIKey is PEBCNUVCTGSITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5/c1-3-5-7-16-14(19)18(11-13-12-21-9-10-22-13)23-15(20)17-8-6-4-2/h13H,3-12H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate?
[butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate has a molecular weight of 331.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butylcarbamoyl(1,4-dioxan-2-ylmethyl)amino] N-butylcarbamate is sourced from PubChem (CID 88501401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).