2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide

C21H33N5O2 — CID 67415708

IUPAC2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc(N2CC(CN3CCCCC3)C2)ccc1N
InChIInChI=1S/C21H33N5O2/c1-15(2)24-20(27)11-23-21(28)18-10-17(6-7-19(18)22)26-13-16(14-26)12-25-8-4-3-5-9-25/h6-7,10,15-16H,3-5,8-9,11-14,22H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyGCKZBTMZWRDUCE-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.45
Rot. Bonds7

About 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide

2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide (PubChem CID 67415708) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide
PubChem CID67415708
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc(N2CC(CN3CCCCC3)C2)ccc1N
InChIInChI=1S/C21H33N5O2/c1-15(2)24-20(27)11-23-21(28)18-10-17(6-7-19(18)22)26-13-16(14-26)12-25-8-4-3-5-9-25/h6-7,10,15-16H,3-5,8-9,11-14,22H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyGCKZBTMZWRDUCE-UHFFFAOYSA-N
XLogP1.45
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide?
The IUPAC name of 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide (CID 67415708) is 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide.
What is the SMILES notation for 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide?
The canonical SMILES for 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide is CC(C)NC(=O)CNC(=O)c1cc(N2CC(CN3CCCCC3)C2)ccc1N.
What is the InChIKey of 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide?
The InChIKey is GCKZBTMZWRDUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-15(2)24-20(27)11-23-21(28)18-10-17(6-7-19(18)22)26-13-16(14-26)12-25-8-4-3-5-9-25/h6-7,10,15-16H,3-5,8-9,11-14,22H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide?
2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide has a molecular weight of 387.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide is sourced from PubChem (CID 67415708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).