1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

C18H25N5O2 — CID 138042011

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCN(CCc3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-14-21-17(25-22-14)12-20-18(24)19-11-16-8-10-23(13-16)9-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H2,19,20,24)
InChIKeyXVCCLMIGKYBNKC-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.74
Rot. Bonds7

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 138042011) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID138042011
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCN(CCc3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-14-21-17(25-22-14)12-20-18(24)19-11-16-8-10-23(13-16)9-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H2,19,20,24)
InChIKeyXVCCLMIGKYBNKC-UHFFFAOYSA-N
XLogP1.74
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
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
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
N-[[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methyl]ethanamine
CID 106418281
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 126805596
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (CID 138042011) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is Cc1noc(CNC(=O)NCC2CCN(CCc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is XVCCLMIGKYBNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14-21-17(25-22-14)12-20-18(24)19-11-16-8-10-23(13-16)9-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H2,19,20,24).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 343.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 138042011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).