3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea

C19H29N3O4 — CID 118013689

IUPAC3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea
SMILESCCCCNC(=O)N(C(=O)NCCCC)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C19H29N3O4/c1-3-5-11-20-18(23)22(19(24)21-12-6-4-2)15-7-9-16(10-8-15)25-13-17-14-26-17/h7-10,17H,3-6,11-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXBMLGDGZBBZQSO-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.29
Rot. Bonds10

About 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea

3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea (PubChem CID 118013689) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea
PubChem CID118013689
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea
SMILESCCCCNC(=O)N(C(=O)NCCCC)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C19H29N3O4/c1-3-5-11-20-18(23)22(19(24)21-12-6-4-2)15-7-9-16(10-8-15)25-13-17-14-26-17/h7-10,17H,3-6,11-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXBMLGDGZBBZQSO-UHFFFAOYSA-N
XLogP3.29
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.29
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'}

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
4-(oxiran-2-ylmethoxy)-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline
CID 163586809
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfanyloxysulfanylphenoxy]methyl]oxirane
CID 21248194

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea?
The IUPAC name of 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea (CID 118013689) is 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea is CCCCNC(=O)N(C(=O)NCCCC)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea?
The InChIKey is XBMLGDGZBBZQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-3-5-11-20-18(23)22(19(24)21-12-6-4-2)15-7-9-16(10-8-15)25-13-17-14-26-17/h7-10,17H,3-6,11-14H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea?
3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea has a molecular weight of 363.46 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 118013689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).