N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide

C32H41ClN4O3 — CID 134414443

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide (PubChem CID 134414443) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide
• PubChem CID: 134414443
• Molecular Formula: C32H41ClN4O3
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.29
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(CCN3CCOC4(CCNCC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C32H41ClN4O3/c1-30(2)28(31(3,4)29(30)40-25-10-9-24(20-34)26(33)19-25)36-27(38)23-7-5-22(6-8-23)11-16-37-17-18-39-32(21-37)12-14-35-15-13-32/h5-10,19,28-29,35H,11-18,21H2,1-4H3,(H,36,38)
• InChIKey: NMMKDOYBLVFIOE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide (CID 134414443) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide is CC1(C)C(NC(=O)c2ccc(CCN3CCOC4(CCNCC4)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide?

The InChIKey is NMMKDOYBLVFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O3/c1-30(2)28(31(3,4)29(30)40-25-10-9-24(20-34)26(33)19-25)36-27(38)23-7-5-22(6-8-23)11-16-37-17-18-39-32(21-37)12-14-35-15-13-32/h5-10,19,28-29,35H,11-18,21H2,1-4H3,(H,36,38).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide has a molecular weight of 565.16 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethyl]benzamide is sourced from PubChem (CID 134414443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).