3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea

C16H22N2O — CID 91661765

IUPAC3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
SMILESC=CC(C)NC(=O)N(C)CC1(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-4-13(2)17-15(19)18(3)12-16(10-11-16)14-8-6-5-7-9-14/h4-9,13H,1,10-12H2,2-3H3,(H,17,19)
InChIKeyGMPJKMYOFDEEKE-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.93
Rot. Bonds5

About 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea

3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea (PubChem CID 91661765) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
PubChem CID91661765
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
SMILESC=CC(C)NC(=O)N(C)CC1(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-4-13(2)17-15(19)18(3)12-16(10-11-16)14-8-6-5-7-9-14/h4-9,13H,1,10-12H2,2-3H3,(H,17,19)
InChIKeyGMPJKMYOFDEEKE-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea
CID 99826059
2-chloro-N-methyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 166414654
1-methyl-3-[4-[(S)-methylsulfinyl]phenyl]-1-[(1-phenylcyclopropyl)methyl]urea
CID 99830156
3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99788559
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99788548
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[(1-phenylcyclopropyl)methyl]urea
CID 91650124
[methoxycarbonyl-[(1-phenylcyclopropyl)methyl]amino] methyl carbonate
CID 10107636
N-methyl-2-(6-oxo-3-phenylpyridazin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 126782676
N-[4-[1-[[carbamoyl(methyl)amino]methyl]cyclopropyl]phenyl]-2-phenylacetamide
CID 173174709
3-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99827848
N-(2-hydroxypropyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 62335163
1-benzyl-3-[(1-phenylcyclopropyl)methyl]-1-propan-2-ylurea
CID 113213861

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The IUPAC name of 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea (CID 91661765) is 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea.
What is the SMILES notation for 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The canonical SMILES for 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea is C=CC(C)NC(=O)N(C)CC1(c2ccccc2)CC1.
What is the InChIKey of 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
The InChIKey is GMPJKMYOFDEEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-13(2)17-15(19)18(3)12-16(10-11-16)14-8-6-5-7-9-14/h4-9,13H,1,10-12H2,2-3H3,(H,17,19).
What are the key properties of 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea?
3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea has a molecular weight of 258.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea is sourced from PubChem (CID 91661765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).