N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide

C31H37ClN4O2 — CID 170666610

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide (PubChem CID 170666610) has the molecular formula C31H37ClN4O2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
• PubChem CID: 170666610
• Molecular Formula: C31H37ClN4O2
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CCCC#C)CC4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C31H37ClN4O2/c1-7-8-9-16-35-17-19-36(20-18-35)23-12-10-22(11-13-23)27(37)34-28-30(2,3)29(31(28,4)5)38-24-14-15-26(33-6)25(32)21-24/h1,10-15,21,28-29H,8-9,16-20H2,2-5H3,(H,34,37)
• InChIKey: QNCDJKGHDJJZDJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 49.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide (CID 170666610) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CCCC#C)CC4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide?

The InChIKey is QNCDJKGHDJJZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2/c1-7-8-9-16-35-17-19-36(20-18-35)23-12-10-22(11-13-23)27(37)34-28-30(2,3)29(31(28,4)5)38-24-14-15-26(33-6)25(32)21-24/h1,10-15,21,28-29H,8-9,16-20H2,2-5H3,(H,34,37).

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide has a molecular weight of 533.12 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide is sourced from PubChem (CID 170666610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).