N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide

C16H27N5O3 — CID 118739413

IUPACN-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1
InChIInChI=1S/C16H27N5O3/c1-13(22)17-8-16(23)20-9-14(12-24-7-6-19(2)3)10-21-15(11-20)4-5-18-21/h4-5,14H,6-12H2,1-3H3,(H,17,22)
InChIKeyXFQMFVMSGAAIEO-UHFFFAOYSA-N
MW337.42 g/mol
LogP-0.44
Rot. Bonds7

About N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide

N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide (PubChem CID 118739413) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide
PubChem CID118739413
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC NameN-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1
InChIInChI=1S/C16H27N5O3/c1-13(22)17-8-16(23)20-9-14(12-24-7-6-19(2)3)10-21-15(11-20)4-5-18-21/h4-5,14H,6-12H2,1-3H3,(H,17,22)
InChIKeyXFQMFVMSGAAIEO-UHFFFAOYSA-N
XLogP-0.44
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
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 N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide (CID 118739413) is N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1Cc2ccnn2CC(COCCN(C)C)C1.
What is the InChIKey of N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is XFQMFVMSGAAIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-13(22)17-8-16(23)20-9-14(12-24-7-6-19(2)3)10-21-15(11-20)4-5-18-21/h4-5,14H,6-12H2,1-3H3,(H,17,22).
What are the key properties of N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide?
N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 337.42 g/mol, XLogP of -0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 118739413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).