3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide

C19H28N2O2 — CID 75379081

IUPAC3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H28N2O2/c1-13-16(6-5-7-17(13)20-12-19(2,3)4)18(23)21-15-9-8-14(10-15)11-22/h5-9,14-15,20,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyTZRIISIMWPTTKS-LSDHHAIUSA-N
MW316.44 g/mol
LogP3.12
Rot. Bonds5

About 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide

3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide (PubChem CID 75379081) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
PubChem CID75379081
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H28N2O2/c1-13-16(6-5-7-17(13)20-12-19(2,3)4)18(23)21-15-9-8-14(10-15)11-22/h5-9,14-15,20,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyTZRIISIMWPTTKS-LSDHHAIUSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide?
The IUPAC name of 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide (CID 75379081) is 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide.
What is the SMILES notation for 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide?
The canonical SMILES for 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide is Cc1c(NCC(C)(C)C)cccc1C(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide?
The InChIKey is TZRIISIMWPTTKS-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-16(6-5-7-17(13)20-12-19(2,3)4)18(23)21-15-9-8-14(10-15)11-22/h5-9,14-15,20,22H,10-12H2,1-4H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide?
3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide has a molecular weight of 316.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide is sourced from PubChem (CID 75379081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).