1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea

C15H31N5O2 — CID 167239906

IUPAC1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea
SMILESCCCCC(C)(C)OCCC(C)(C)NC(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C15H31N5O2/c1-6-7-8-15(4,5)22-12-9-14(2,3)19-13(21)17-10-11-18-20-16/h6-12H2,1-5H3,(H2,17,19,21)
InChIKeyNNTQNFSZEFBGHO-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.75
Rot. Bonds11

About 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea

1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea (PubChem CID 167239906) has the molecular formula C15H31N5O2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea
PubChem CID167239906
Molecular FormulaC15H31N5O2
Molecular Weight313.45 g/mol
Exact Mass313.25
IUPAC Name1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea
SMILESCCCCC(C)(C)OCCC(C)(C)NC(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C15H31N5O2/c1-6-7-8-15(4,5)22-12-9-14(2,3)19-13(21)17-10-11-18-20-16/h6-12H2,1-5H3,(H2,17,19,21)
InChIKeyNNTQNFSZEFBGHO-UHFFFAOYSA-N
XLogP3.75
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]acetamide;propane
CID 144742441
N-[4-(4-butoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-2-(3-butoxy-3-methylbutoxy)acetamide
CID 143784438
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
1-[4-(4-iodo-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-methylurea
CID 144955514
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N-[4-(2,5-dimethylnonan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 146359275
N-(2-azidoethyl)-2-methylbutanamide
CID 61343601
2-methyl-2-propoxyhexane
CID 91043348
N-[2-methyl-4-(2-methyl-5-propylnonan-2-yl)oxybutan-2-yl]acetamide
CID 139395323
N-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]acetamide
CID 88555245
2-(2-azidoethylamino)-2-methyloctanamide
CID 66188674

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea?
The IUPAC name of 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea (CID 167239906) is 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea.
What is the SMILES notation for 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea?
The canonical SMILES for 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea is CCCCC(C)(C)OCCC(C)(C)NC(=O)NCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea?
The InChIKey is NNTQNFSZEFBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O2/c1-6-7-8-15(4,5)22-12-9-14(2,3)19-13(21)17-10-11-18-20-16/h6-12H2,1-5H3,(H2,17,19,21).
What are the key properties of 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea?
1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea has a molecular weight of 313.45 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-3-[2-methyl-4-(2-methylhexan-2-yloxy)butan-2-yl]urea is sourced from PubChem (CID 167239906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).