N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide

C27H41N3O3 — CID 52760830

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
SMILESCc1cc2occ(CC(=O)N3CCC(C(=O)NCC(C)(C)CN(C)C)CC3)c2cc1C(C)C
InChIInChI=1S/C27H41N3O3/c1-18(2)22-14-23-21(15-33-24(23)12-19(22)3)13-25(31)30-10-8-20(9-11-30)26(32)28-16-27(4,5)17-29(6)7/h12,14-15,18,20H,8-11,13,16-17H2,1-7H3,(H,28,32)
InChIKeyKJPIRZLYZUDPTM-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.35
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide (PubChem CID 52760830) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
PubChem CID52760830
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
SMILESCc1cc2occ(CC(=O)N3CCC(C(=O)NCC(C)(C)CN(C)C)CC3)c2cc1C(C)C
InChIInChI=1S/C27H41N3O3/c1-18(2)22-14-23-21(15-33-24(23)12-19(22)3)13-25(31)30-10-8-20(9-11-30)26(32)28-16-27(4,5)17-29(6)7/h12,14-15,18,20H,8-11,13,16-17H2,1-7H3,(H,28,32)
InChIKeyKJPIRZLYZUDPTM-UHFFFAOYSA-N
XLogP4.35
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide (CID 52760830) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide is Cc1cc2occ(CC(=O)N3CCC(C(=O)NCC(C)(C)CN(C)C)CC3)c2cc1C(C)C.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is KJPIRZLYZUDPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-18(2)22-14-23-21(15-33-24(23)12-19(22)3)13-25(31)30-10-8-20(9-11-30)26(32)28-16-27(4,5)17-29(6)7/h12,14-15,18,20H,8-11,13,16-17H2,1-7H3,(H,28,32).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 52760830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).