1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea

C19H27N3O3 — CID 124739343

IUPAC1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea
SMILESCOc1ccc2c(c1NC(=O)N(C)C[C@H]1CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C19H27N3O3/c1-13(23)22-10-9-14(12-22)11-21(2)19(24)20-18-16-6-4-5-15(16)7-8-17(18)25-3/h7-8,14H,4-6,9-12H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeySMIJBHLIWMDSRP-CQSZACIVSA-N
MW345.44 g/mol
LogP2.52
Rot. Bonds4

About 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea

1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea (PubChem CID 124739343) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea
PubChem CID124739343
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea
SMILESCOc1ccc2c(c1NC(=O)N(C)C[C@H]1CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C19H27N3O3/c1-13(23)22-10-9-14(12-22)11-21(2)19(24)20-18-16-6-4-5-15(16)7-8-17(18)25-3/h7-8,14H,4-6,9-12H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeySMIJBHLIWMDSRP-CQSZACIVSA-N
XLogP2.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
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tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea?
The IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea (CID 124739343) is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea.
What is the SMILES notation for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea?
The canonical SMILES for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea is COc1ccc2c(c1NC(=O)N(C)C[C@H]1CCN(C(C)=O)C1)CCC2.
What is the InChIKey of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea?
The InChIKey is SMIJBHLIWMDSRP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(23)22-10-9-14(12-22)11-21(2)19(24)20-18-16-6-4-5-15(16)7-8-17(18)25-3/h7-8,14H,4-6,9-12H2,1-3H3,(H,20,24)/t14-/m1/s1.
What are the key properties of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea?
1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea has a molecular weight of 345.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-(5-methoxy-2,3-dihydro-1H-inden-4-yl)-1-methylurea is sourced from PubChem (CID 124739343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).