1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

C22H29N3O — CID 23607955

IUPAC1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(CCc3ccccc3)C2)cc1C
InChIInChI=1S/C22H29N3O/c1-17-8-9-21(14-18(17)2)24-22(26)23-15-20-11-13-25(16-20)12-10-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,23,24,26)
InChIKeySYAQIVGQXPNNHM-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.99
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 23607955) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID23607955
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(CCc3ccccc3)C2)cc1C
InChIInChI=1S/C22H29N3O/c1-17-8-9-21(14-18(17)2)24-22(26)23-15-20-11-13-25(16-20)12-10-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,23,24,26)
InChIKeySYAQIVGQXPNNHM-UHFFFAOYSA-N
XLogP3.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3,4-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886985
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953
1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 124569007
1-(5-methyl-1,3-thiazol-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 136522981
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
CID 120645543
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (CID 23607955) is 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is Cc1ccc(NC(=O)NCC2CCN(CCc3ccccc3)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is SYAQIVGQXPNNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-17-8-9-21(14-18(17)2)24-22(26)23-15-20-11-13-25(16-20)12-10-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 351.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 23607955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).