1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

C19H31N3O2 — CID 119061084

IUPAC1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCCOc1cccc(CN(CC)C(=O)NCCC2CCCN2C)c1
InChIInChI=1S/C19H31N3O2/c1-4-22(15-16-8-6-10-18(14-16)24-5-2)19(23)20-12-11-17-9-7-13-21(17)3/h6,8,10,14,17H,4-5,7,9,11-13,15H2,1-3H3,(H,20,23)
InChIKeyHZQFOVYJBHMOJL-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.10
Rot. Bonds8

About 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (PubChem CID 119061084) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
PubChem CID119061084
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCCOc1cccc(CN(CC)C(=O)NCCC2CCCN2C)c1
InChIInChI=1S/C19H31N3O2/c1-4-22(15-16-8-6-10-18(14-16)24-5-2)19(23)20-12-11-17-9-7-13-21(17)3/h6,8,10,14,17H,4-5,7,9,11-13,15H2,1-3H3,(H,20,23)
InChIKeyHZQFOVYJBHMOJL-UHFFFAOYSA-N
XLogP3.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)urea
CID 119059632
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227158
2-[2-(3-ethylphenoxy)ethyl]-1-methylpiperidine
CID 103616830
1-cyclopropyl-1-[(3-ethoxyphenyl)methyl]-3-(2-methylsulfanylethyl)urea
CID 119065491
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 126442594
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 106485036
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (CID 119061084) is 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is CCOc1cccc(CN(CC)C(=O)NCCC2CCCN2C)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The InChIKey is HZQFOVYJBHMOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-22(15-16-8-6-10-18(14-16)24-5-2)19(23)20-12-11-17-9-7-13-21(17)3/h6,8,10,14,17H,4-5,7,9,11-13,15H2,1-3H3,(H,20,23).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea has a molecular weight of 333.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is sourced from PubChem (CID 119061084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).