1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

C21H26ClN3O — CID 23607953

IUPAC1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C21H26ClN3O/c1-16-7-8-19(22)13-20(16)24-21(26)23-14-18-10-12-25(15-18)11-9-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyVKAMYKWPBGQKKL-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.33
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 23607953) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID23607953
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C21H26ClN3O/c1-16-7-8-19(22)13-20(16)24-21(26)23-14-18-10-12-25(15-18)11-9-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyVKAMYKWPBGQKKL-UHFFFAOYSA-N
XLogP4.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
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CID 124569007
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
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1-(5-methyl-1,3-thiazol-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
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CID 95570929
N'-(5-chloro-2-methylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
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1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
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(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (CID 23607953) is 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is Cc1ccc(Cl)cc1NC(=O)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is VKAMYKWPBGQKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-16-7-8-19(22)13-20(16)24-21(26)23-14-18-10-12-25(15-18)11-9-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 371.91 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 23607953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).