3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide

C27H35N3O2 — CID 71106149

IUPAC3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(C2(C#N)CCCC2)c1
InChIInChI=1S/C27H35N3O2/c1-20(2)30-25(31)23-13-22(14-24(15-23)27(18-28)11-7-8-12-27)17-32-19-26(3,29)16-21-9-5-4-6-10-21/h4-6,9-10,13-15,20H,7-8,11-12,16-17,19,29H2,1-3H3,(H,30,31)
InChIKeyJSBGZOKPVOAIRZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.64
Rot. Bonds9

About 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide (PubChem CID 71106149) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide
PubChem CID71106149
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(C2(C#N)CCCC2)c1
InChIInChI=1S/C27H35N3O2/c1-20(2)30-25(31)23-13-22(14-24(15-23)27(18-28)11-7-8-12-27)17-32-19-26(3,29)16-21-9-5-4-6-10-21/h4-6,9-10,13-15,20H,7-8,11-12,16-17,19,29H2,1-3H3,(H,30,31)
InChIKeyJSBGZOKPVOAIRZ-UHFFFAOYSA-N
XLogP4.64
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide (CID 71106149) is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(C2(C#N)CCCC2)c1.
What is the InChIKey of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide?
The InChIKey is JSBGZOKPVOAIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20(2)30-25(31)23-13-22(14-24(15-23)27(18-28)11-7-8-12-27)17-32-19-26(3,29)16-21-9-5-4-6-10-21/h4-6,9-10,13-15,20H,7-8,11-12,16-17,19,29H2,1-3H3,(H,30,31).
What are the key properties of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide?
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide has a molecular weight of 433.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 71106149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).