5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

C33H45N3O4 — CID 122430033

IUPAC5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc2c(c1)CCCNC2
InChIInChI=1S/C33H45N3O4/c1-6-9-16-38-28-20-29(39-17-10-7-2)27(19-26(28)22(4)5)32-30(31(36-40-32)33(37)35-8-3)24-13-14-25-21-34-15-11-12-23(25)18-24/h13-14,18-20,22,34H,6-12,15-17,21H2,1-5H3,(H,35,37)
InChIKeyPNBVTCQDWJQURE-UHFFFAOYSA-N
MW547.74 g/mol
LogP7.28
Rot. Bonds13

About 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (PubChem CID 122430033) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
PubChem CID122430033
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc2c(c1)CCCNC2
InChIInChI=1S/C33H45N3O4/c1-6-9-16-38-28-20-29(39-17-10-7-2)27(19-26(28)22(4)5)32-30(31(36-40-32)33(37)35-8-3)24-13-14-25-21-34-15-11-12-23(25)18-24/h13-14,18-20,22,34H,6-12,15-17,21H2,1-5H3,(H,35,37)
InChIKeyPNBVTCQDWJQURE-UHFFFAOYSA-N
XLogP7.28
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (CID 122430033) is 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc2c(c1)CCCNC2.
What is the InChIKey of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is PNBVTCQDWJQURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-6-9-16-38-28-20-29(39-17-10-7-2)27(19-26(28)22(4)5)32-30(31(36-40-32)33(37)35-8-3)24-13-14-25-21-34-15-11-12-23(25)18-24/h13-14,18-20,22,34H,6-12,15-17,21H2,1-5H3,(H,35,37).
What are the key properties of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?
5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122430033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).