1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea

C22H27F2N3O3 — CID 97308067

IUPAC1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1cc(OC)ccc1OC(F)F)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H27F2N3O3/c1-3-27(17-11-12-26(15-17)14-16-7-5-4-6-8-16)22(28)25-19-13-18(29-2)9-10-20(19)30-21(23)24/h4-10,13,17,21H,3,11-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyMARUBFGRXUGEOV-KRWDZBQOSA-N
MW419.47 g/mol
LogP4.42
Rot. Bonds8

About 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea (PubChem CID 97308067) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea
PubChem CID97308067
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1cc(OC)ccc1OC(F)F)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H27F2N3O3/c1-3-27(17-11-12-26(15-17)14-16-7-5-4-6-8-16)22(28)25-19-13-18(29-2)9-10-20(19)30-21(23)24/h4-10,13,17,21H,3,11-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyMARUBFGRXUGEOV-KRWDZBQOSA-N
XLogP4.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-ethylurea
CID 98878630
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea
CID 140907556
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]urea
CID 123856552
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 44892029
N-(1-benzylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 131901045
(3R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]pyrrolidine-3-carboxamide
CID 97252909
N-[2-(difluoromethoxy)-5-methoxyphenyl]piperidine-4-carboxamide
CID 43706019

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea (CID 97308067) is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea is CCN(C(=O)Nc1cc(OC)ccc1OC(F)F)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea?
The InChIKey is MARUBFGRXUGEOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-3-27(17-11-12-26(15-17)14-16-7-5-4-6-8-16)22(28)25-19-13-18(29-2)9-10-20(19)30-21(23)24/h4-10,13,17,21H,3,11-12,14-15H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea?
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea has a molecular weight of 419.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-(difluoromethoxy)-5-methoxyphenyl]-1-ethylurea is sourced from PubChem (CID 97308067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).