1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea

C20H33N3O2 — CID 125440253

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
SMILESCc1ccc(OCCCN(C)C(=O)N[C@@H](C)CN2CCCC2)c(C)c1
InChIInChI=1S/C20H33N3O2/c1-16-8-9-19(17(2)14-16)25-13-7-10-22(4)20(24)21-18(3)15-23-11-5-6-12-23/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyDRNVVEWCSDBZKS-SFHVURJKSA-N
MW347.50 g/mol
LogP3.20
Rot. Bonds8

About 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea

1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea (PubChem CID 125440253) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
PubChem CID125440253
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
SMILESCc1ccc(OCCCN(C)C(=O)N[C@@H](C)CN2CCCC2)c(C)c1
InChIInChI=1S/C20H33N3O2/c1-16-8-9-19(17(2)14-16)25-13-7-10-22(4)20(24)21-18(3)15-23-11-5-6-12-23/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyDRNVVEWCSDBZKS-SFHVURJKSA-N
XLogP3.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 122562465
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
CID 97149015
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 125441547
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid
CID 154908783
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
1-methyl-1-[(3-methyl-1H-indol-2-yl)methyl]-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 125440210
N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-ethyl-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832267
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea (CID 125440253) is 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea is Cc1ccc(OCCCN(C)C(=O)N[C@@H](C)CN2CCCC2)c(C)c1.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea?
The InChIKey is DRNVVEWCSDBZKS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16-8-9-19(17(2)14-16)25-13-7-10-22(4)20(24)21-18(3)15-23-11-5-6-12-23/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,21,24)/t18-/m0/s1.
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea?
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea is sourced from PubChem (CID 125440253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).