2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide

C20H28N4O3 — CID 89097129

IUPAC2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide
SMILESNc1ccc(-c2ccnn2CCO)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C20H28N4O3/c21-17-6-5-15(18-7-10-23-24(18)11-12-25)13-16(17)19(26)22-14-20(27)8-3-1-2-4-9-20/h5-7,10,13,25,27H,1-4,8-9,11-12,14,21H2,(H,22,26)
InChIKeyLAPYHZLXVKZUPU-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.94
Rot. Bonds6

About 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide

2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide (PubChem CID 89097129) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide
PubChem CID89097129
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide
SMILESNc1ccc(-c2ccnn2CCO)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C20H28N4O3/c21-17-6-5-15(18-7-10-23-24(18)11-12-25)13-16(17)19(26)22-14-20(27)8-3-1-2-4-9-20/h5-7,10,13,25,27H,1-4,8-9,11-12,14,21H2,(H,22,26)
InChIKeyLAPYHZLXVKZUPU-UHFFFAOYSA-N
XLogP1.94
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide (CID 89097129) is 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide is Nc1ccc(-c2ccnn2CCO)cc1C(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide?
The InChIKey is LAPYHZLXVKZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c21-17-6-5-15(18-7-10-23-24(18)11-12-25)13-16(17)19(26)22-14-20(27)8-3-1-2-4-9-20/h5-7,10,13,25,27H,1-4,8-9,11-12,14,21H2,(H,22,26).
What are the key properties of 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide?
2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide has a molecular weight of 372.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 89097129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).