1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea

C18H29N3O2 — CID 177440374

IUPAC1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@H](CN1CCCC1)C(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-18(2,3)16(13-21-11-7-8-12-21)20-17(22)19-14-9-5-6-10-15(14)23-4/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyGICNNRADKJKPRM-MRXNPFEDSA-N
MW319.45 g/mol
LogP3.33
Rot. Bonds5

About 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea

1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 177440374) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea
PubChem CID177440374
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@H](CN1CCCC1)C(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-18(2,3)16(13-21-11-7-8-12-21)20-17(22)19-14-9-5-6-10-15(14)23-4/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyGICNNRADKJKPRM-MRXNPFEDSA-N
XLogP3.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
CID 23503337
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-(2-methoxyphenyl)-3-[(2R)-2-piperidin-1-ylpropyl]urea
CID 42473211
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-(2-methoxyphenyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100747805
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
1-(4-hydroxybutan-2-yl)-3-(2-methoxyphenyl)urea
CID 78998444
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
CID 115662879
N-(2-methoxyphenyl)-2-(2-piperidin-1-ylethylamino)acetamide
CID 44753817
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea (CID 177440374) is 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@H](CN1CCCC1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is GICNNRADKJKPRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)16(13-21-11-7-8-12-21)20-17(22)19-14-9-5-6-10-15(14)23-4/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea?
1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 319.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 177440374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).