1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea

C17H29N3O2 — CID 112972198

IUPAC1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccccc1OCCNC(=O)NCCCN(C)C
InChIInChI=1S/C17H29N3O2/c1-14(2)15-8-5-6-9-16(15)22-13-11-19-17(21)18-10-7-12-20(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H2,18,19,21)
InChIKeyMXJOXPAFVDNBCK-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.44
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea

1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972198) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972198
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccccc1OCCNC(=O)NCCCN(C)C
InChIInChI=1S/C17H29N3O2/c1-14(2)15-8-5-6-9-16(15)22-13-11-19-17(21)18-10-7-12-20(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H2,18,19,21)
InChIKeyMXJOXPAFVDNBCK-UHFFFAOYSA-N
XLogP2.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.44
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

4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
CID 122001770
N',N'-dimethyl-N-[2-(2-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62572472
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 111435144
1-[(2-methoxyphenyl)methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972214
1-(2-fluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972279
1-[3-(dimethylamino)propyl]-3-(2-quinolin-8-yloxyethyl)urea
CID 112975958
1-(4-ethoxyphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972292
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972191
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108988343
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
2-amino-3-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]pentanamide
CID 119784411

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea (CID 112972198) is 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea is CC(C)c1ccccc1OCCNC(=O)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is MXJOXPAFVDNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(2)15-8-5-6-9-16(15)22-13-11-19-17(21)18-10-7-12-20(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 307.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).