1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea

C18H31N3O2 — CID 86994311

IUPAC1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NC(CN(C)C)c1ccccc1
InChIInChI=1S/C18H31N3O2/c1-15(2)14-23-12-8-11-19-18(22)20-17(13-21(3)4)16-9-6-5-7-10-16/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H2,19,20,22)
InChIKeyPNTULMKHNJROEL-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.65
Rot. Bonds10

About 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea

1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea (PubChem CID 86994311) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea
PubChem CID86994311
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea
SMILESCC(C)COCCCNC(=O)NC(CN(C)C)c1ccccc1
InChIInChI=1S/C18H31N3O2/c1-15(2)14-23-12-8-11-19-18(22)20-17(13-21(3)4)16-9-6-5-7-10-16/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H2,19,20,22)
InChIKeyPNTULMKHNJROEL-UHFFFAOYSA-N
XLogP2.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-methylhexan-2-yl)urea
CID 78881535
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 42954303
3-amino-2-methyl-N-[3-(2-methylpropoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119693609
N,N-dimethyl-2-[[[3-(2-methylpropoxy)propylamino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545863
1-[2-(dimethylamino)-1-phenylethyl]-3-(2-methyl-2-phenylpropyl)urea
CID 78880258
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
3,3-dimethyl-N-[3-(2-methylpropoxy)propyl]-1-phenylbutan-1-amine
CID 43770151
N-[2-(dimethylamino)-1-phenylethyl]-3-(phenylcarbamoylamino)propanamide
CID 24504307
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
N-[2-(dimethylamino)-1-phenylethyl]-3-propan-2-yloxypropanamide
CID 86929497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea (CID 86994311) is 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea is CC(C)COCCCNC(=O)NC(CN(C)C)c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea?
The InChIKey is PNTULMKHNJROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-15(2)14-23-12-8-11-19-18(22)20-17(13-21(3)4)16-9-6-5-7-10-16/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea?
1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea has a molecular weight of 321.46 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-1-phenylethyl]-3-[3-(2-methylpropoxy)propyl]urea is sourced from PubChem (CID 86994311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).