1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea

C21H31N3O3 — CID 118766629

IUPAC1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea
SMILESCCN(CC1CCOCC1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1C
InChIInChI=1S/C21H31N3O3/c1-3-23(15-17-8-12-27-13-9-17)21(26)22-19-7-6-18(14-16(19)2)20(25)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H,22,26)
InChIKeyUUGFYOFDPSYICB-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.51
Rot. Bonds5

About 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea

1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea (PubChem CID 118766629) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea
PubChem CID118766629
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea
SMILESCCN(CC1CCOCC1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1C
InChIInChI=1S/C21H31N3O3/c1-3-23(15-17-8-12-27-13-9-17)21(26)22-19-7-6-18(14-16(19)2)20(25)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H,22,26)
InChIKeyUUGFYOFDPSYICB-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 118785768
[4-[(dimethylamino)methyl]piperidin-1-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 63214056
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-3-fluorobenzoic acid
CID 107400146
N-[4-(diethylamino)-2-methylphenyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045551
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119759904
1-ethyl-3-naphthalen-2-yl-1-(oxan-4-ylmethyl)urea
CID 74234927
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
methyl 4-[[(3R)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]-3-methylbenzoate
CID 97284330
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea (CID 118766629) is 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea is CCN(CC1CCOCC1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1C.
What is the InChIKey of 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea?
The InChIKey is UUGFYOFDPSYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-23(15-17-8-12-27-13-9-17)21(26)22-19-7-6-18(14-16(19)2)20(25)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15H2,1-2H3,(H,22,26).
What are the key properties of 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea?
1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea has a molecular weight of 373.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 118766629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).