N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide

C21H29Cl2N3O3 — CID 167839720

IUPACN-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
SMILESCC(C)(C)N1CCC(NC(=O)C(=O)NC2CCCOc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)26-10-8-13(9-11-26)24-19(27)20(28)25-16-5-4-12-29-18-14(16)6-7-15(22)17(18)23/h6-7,13,16H,4-5,8-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPGPNMJMOLLEPFY-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.70
Rot. Bonds2

About N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide

N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide (PubChem CID 167839720) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide.

Molecular Properties

Compound NameN-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
PubChem CID167839720
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC NameN-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
SMILESCC(C)(C)N1CCC(NC(=O)C(=O)NC2CCCOc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)26-10-8-13(9-11-26)24-19(27)20(28)25-16-5-4-12-29-18-14(16)6-7-15(22)17(18)23/h6-7,13,16H,4-5,8-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPGPNMJMOLLEPFY-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide?
The IUPAC name of N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide (CID 167839720) is N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide.
What is the SMILES notation for N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide?
The canonical SMILES for N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide is CC(C)(C)N1CCC(NC(=O)C(=O)NC2CCCOc3c2ccc(Cl)c3Cl)CC1.
What is the InChIKey of N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide?
The InChIKey is PGPNMJMOLLEPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-21(2,3)26-10-8-13(9-11-26)24-19(27)20(28)25-16-5-4-12-29-18-14(16)6-7-15(22)17(18)23/h6-7,13,16H,4-5,8-12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide?
N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide has a molecular weight of 442.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide is sourced from PubChem (CID 167839720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).