1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

C19H29N3O2 — CID 110904213

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CCCNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1
InChIInChI=1S/C19H29N3O2/c1-14-7-11-22(12-8-14)10-4-9-20-19(24)21-18-16-6-3-2-5-15(16)13-17(18)23/h2-3,5-6,14,17-18,23H,4,7-13H2,1H3,(H2,20,21,24)/t17-,18+/m0/s1
InChIKeyLFGHWUSTORHPME-ZWKOTPCHSA-N
MW331.46 g/mol
LogP2.07
Rot. Bonds5

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 110904213) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID110904213
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CCCNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1
InChIInChI=1S/C19H29N3O2/c1-14-7-11-22(12-8-14)10-4-9-20-19(24)21-18-16-6-3-2-5-15(16)13-17(18)23/h2-3,5-6,14,17-18,23H,4,7-13H2,1H3,(H2,20,21,24)/t17-,18+/m0/s1
InChIKeyLFGHWUSTORHPME-ZWKOTPCHSA-N
XLogP2.07
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(4-methylpiperidin-1-yl)acetamide
CID 136580702
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 110933487
1-[2-(4-methoxypiperidin-1-yl)ethyl]-3-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea
CID 96562833
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 111435373
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51092812
1-(2-butoxyethyl)-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923399
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)urea
CID 75266020
1-(cyclopropylmethyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895605
1-[2-[butyl(methyl)amino]ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 111121310
N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]ethyl]-4-methylbenzamide
CID 136525095
1-(2-hydroxyethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111116927

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (CID 110904213) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is CC1CCN(CCCNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is LFGHWUSTORHPME-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-7-11-22(12-8-14)10-4-9-20-19(24)21-18-16-6-3-2-5-15(16)13-17(18)23/h2-3,5-6,14,17-18,23H,4,7-13H2,1H3,(H2,20,21,24)/t17-,18+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 110904213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).