1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea

C20H31N3O3 — CID 95595268

IUPAC1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
SMILESCc1cc(NC(=O)NCCCOC[C@@H]2CCCO2)ccc1N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-16-14-17(7-8-19(16)23-10-2-3-11-23)22-20(24)21-9-5-12-25-15-18-6-4-13-26-18/h7-8,14,18H,2-6,9-13,15H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyYVGPGVNFUKXTNB-SFHVURJKSA-N
MW361.49 g/mol
LogP3.30
Rot. Bonds8

About 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea

1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea (PubChem CID 95595268) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
PubChem CID95595268
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
SMILESCc1cc(NC(=O)NCCCOC[C@@H]2CCCO2)ccc1N1CCCC1
InChIInChI=1S/C20H31N3O3/c1-16-14-17(7-8-19(16)23-10-2-3-11-23)22-20(24)21-9-5-12-25-15-18-6-4-13-26-18/h7-8,14,18H,2-6,9-13,15H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyYVGPGVNFUKXTNB-SFHVURJKSA-N
XLogP3.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 18101613
1-(4-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40798942
1-(3-chlorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 17423697
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40881802
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 96517982
1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 95354610
1-(2-methoxyphenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 27734061
1-(2-fluorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 40881806
1-(3,4-dimethylphenyl)-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111801830

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea?
The IUPAC name of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea (CID 95595268) is 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea.
What is the SMILES notation for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea?
The canonical SMILES for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea is Cc1cc(NC(=O)NCCCOC[C@@H]2CCCO2)ccc1N1CCCC1.
What is the InChIKey of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea?
The InChIKey is YVGPGVNFUKXTNB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16-14-17(7-8-19(16)23-10-2-3-11-23)22-20(24)21-9-5-12-25-15-18-6-4-13-26-18/h7-8,14,18H,2-6,9-13,15H2,1H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea?
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea has a molecular weight of 361.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea is sourced from PubChem (CID 95595268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).