[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate

C25H29N3O3 — CID 91264055

IUPAC[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate
SMILESCN1CCN=C(C=Cc2ccc(C(=O)NOC(=O)CC(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-25(2,3)17-23(29)31-27-24(30)19-12-9-18(10-13-19)11-14-21-20-7-5-6-8-22(20)28(4)16-15-26-21/h5-14H,15-17H2,1-4H3,(H,27,30)
InChIKeyDEPUVKYPZJTFRC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.26
Rot. Bonds4

About [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate

[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate (PubChem CID 91264055) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate
PubChem CID91264055
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate
SMILESCN1CCN=C(C=Cc2ccc(C(=O)NOC(=O)CC(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-25(2,3)17-23(29)31-27-24(30)19-12-9-18(10-13-19)11-14-21-20-7-5-6-8-22(20)28(4)16-15-26-21/h5-14H,15-17H2,1-4H3,(H,27,30)
InChIKeyDEPUVKYPZJTFRC-UHFFFAOYSA-N
XLogP4.26
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate?
The IUPAC name of [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate (CID 91264055) is [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate.
What is the SMILES notation for [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate?
The canonical SMILES for [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate is CN1CCN=C(C=Cc2ccc(C(=O)NOC(=O)CC(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate?
The InChIKey is DEPUVKYPZJTFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-25(2,3)17-23(29)31-27-24(30)19-12-9-18(10-13-19)11-14-21-20-7-5-6-8-22(20)28(4)16-15-26-21/h5-14H,15-17H2,1-4H3,(H,27,30).
What are the key properties of [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate?
[[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate has a molecular weight of 419.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]benzoyl]amino] 3,3-dimethylbutanoate is sourced from PubChem (CID 91264055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).