1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea

C21H35N3O2 — CID 95637979

IUPAC1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
SMILESCCC(CC)[C@@H](CNC(=O)NCc1ccccc1COC)N1CCCC1
InChIInChI=1S/C21H35N3O2/c1-4-17(5-2)20(24-12-8-9-13-24)15-23-21(25)22-14-18-10-6-7-11-19(18)16-26-3/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyUKQPCNNKEPXCFJ-HXUWFJFHSA-N
MW361.53 g/mol
LogP3.53
Rot. Bonds10

About 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea

1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea (PubChem CID 95637979) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
PubChem CID95637979
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
SMILESCCC(CC)[C@@H](CNC(=O)NCc1ccccc1COC)N1CCCC1
InChIInChI=1S/C21H35N3O2/c1-4-17(5-2)20(24-12-8-9-13-24)15-23-21(25)22-14-18-10-6-7-11-19(18)16-26-3/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyUKQPCNNKEPXCFJ-HXUWFJFHSA-N
XLogP3.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110924335
1-(4-hydroxy-2-methylpentyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111454390
1-(3-hydroxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111337159
1-[[2-(methoxymethyl)phenyl]methyl]-3-[(2S)-pentan-2-yl]urea
CID 33387256
1-(2-ethyl-2-hydroxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110910121
1-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)urea
CID 51119015
2-[2-(1-hydroxypropyl)piperidin-1-yl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 111333456
1-(3-ethyl-2-hydroxypentyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111115085
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 95641004
4-(cyclohexanecarbonyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 86851308
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea (CID 95637979) is 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea is CCC(CC)[C@@H](CNC(=O)NCc1ccccc1COC)N1CCCC1.
What is the InChIKey of 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea?
The InChIKey is UKQPCNNKEPXCFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-4-17(5-2)20(24-12-8-9-13-24)15-23-21(25)22-14-18-10-6-7-11-19(18)16-26-3/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,25)/t20-/m1/s1.
What are the key properties of 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea?
1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea has a molecular weight of 361.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-ethyl-2-pyrrolidin-1-ylpentyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 95637979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).