3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea

C22H35N3O2 — CID 121306924

IUPAC3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCc1ccc(CN2C(=O)C2(C)CC(C)C)cc1
InChIInChI=1S/C22H35N3O2/c1-6-12-24(13-7-2)21(27)23-15-18-8-10-19(11-9-18)16-25-20(26)22(25,5)14-17(3)4/h8-11,17H,6-7,12-16H2,1-5H3,(H,23,27)
InChIKeyLJMVERLSOWWDHN-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.17
Rot. Bonds10

About 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea

3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea (PubChem CID 121306924) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea
PubChem CID121306924
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCc1ccc(CN2C(=O)C2(C)CC(C)C)cc1
InChIInChI=1S/C22H35N3O2/c1-6-12-24(13-7-2)21(27)23-15-18-8-10-19(11-9-18)16-25-20(26)22(25,5)14-17(3)4/h8-11,17H,6-7,12-16H2,1-5H3,(H,23,27)
InChIKeyLJMVERLSOWWDHN-UHFFFAOYSA-N
XLogP4.17
TPSA52.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxyphenyl)methyl]-1,1-dipropylurea
CID 108884488
3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-1,1-dipropylurea
CID 66491139
3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
CID 108899090
2-[(4-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61194395
1-benzyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-propylurea
CID 87000273
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
1-ethyl-1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110895646
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
2-[(4-ethylphenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 103995670
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
1-(cyclopropylmethyl)-3-[(4-propoxyphenyl)methyl]-1-propylurea
CID 87004129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea?
The IUPAC name of 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea (CID 121306924) is 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea?
The canonical SMILES for 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea is CCCN(CCC)C(=O)NCc1ccc(CN2C(=O)C2(C)CC(C)C)cc1.
What is the InChIKey of 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea?
The InChIKey is LJMVERLSOWWDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-6-12-24(13-7-2)21(27)23-15-18-8-10-19(11-9-18)16-25-20(26)22(25,5)14-17(3)4/h8-11,17H,6-7,12-16H2,1-5H3,(H,23,27).
What are the key properties of 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea?
3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea has a molecular weight of 373.54 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-methyl-2-(2-methylpropyl)-3-oxoaziridin-1-yl]methyl]phenyl]methyl]-1,1-dipropylurea is sourced from PubChem (CID 121306924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).