1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea

C21H25Cl2N3O — CID 53234320

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25Cl2N3O/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27)
InChIKeyJIRNJQFPLSGJCT-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.80
Rot. Bonds6

About 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea

1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea (PubChem CID 53234320) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
PubChem CID53234320
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H25Cl2N3O/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27)
InChIKeyJIRNJQFPLSGJCT-UHFFFAOYSA-N
XLogP4.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
CID 23931715
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-[1-(cyclohexa-1,3-dien-1-ylmethyl)azetidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 123920184
1-(1-benzylpyrrolidin-3-yl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylthiourea
CID 3771963
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 69170012

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea (CID 53234320) is 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea is CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
The InChIKey is JIRNJQFPLSGJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-2-26(21(27)24-13-17-8-9-19(22)20(23)12-17)18-10-11-25(15-18)14-16-6-4-3-5-7-16/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,24,27).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea?
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea has a molecular weight of 406.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea is sourced from PubChem (CID 53234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).