1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea

C20H29N3O2 — CID 75389194

IUPAC1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea
SMILESCC(=O)N1CCC(CN(C)C(=O)NC2CC(C)(C)c3ccccc32)C1
InChIInChI=1S/C20H29N3O2/c1-14(24)23-10-9-15(13-23)12-22(4)19(25)21-18-11-20(2,3)17-8-6-5-7-16(17)18/h5-8,15,18H,9-13H2,1-4H3,(H,21,25)
InChIKeyXJNOFFHUSJBCPC-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.92
Rot. Bonds3

About 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea

1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea (PubChem CID 75389194) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea
PubChem CID75389194
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea
SMILESCC(=O)N1CCC(CN(C)C(=O)NC2CC(C)(C)c3ccccc32)C1
InChIInChI=1S/C20H29N3O2/c1-14(24)23-10-9-15(13-23)12-22(4)19(25)21-18-11-20(2,3)17-8-6-5-7-16(17)18/h5-8,15,18H,9-13H2,1-4H3,(H,21,25)
InChIKeyXJNOFFHUSJBCPC-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea?
The IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea (CID 75389194) is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea.
What is the SMILES notation for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea?
The canonical SMILES for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea is CC(=O)N1CCC(CN(C)C(=O)NC2CC(C)(C)c3ccccc32)C1.
What is the InChIKey of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea?
The InChIKey is XJNOFFHUSJBCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(24)23-10-9-15(13-23)12-22(4)19(25)21-18-11-20(2,3)17-8-6-5-7-16(17)18/h5-8,15,18H,9-13H2,1-4H3,(H,21,25).
What are the key properties of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea?
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea has a molecular weight of 343.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea is sourced from PubChem (CID 75389194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).