N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide

C21H27N3O — CID 91676351

IUPACN-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCCCC3C)c(N)c2)cc1
InChIInChI=1S/C21H27N3O/c1-3-16-7-9-17(10-8-16)21(25)23-18-11-12-20(19(22)14-18)24-13-5-4-6-15(24)2/h7-12,14-15H,3-6,13,22H2,1-2H3,(H,23,25)
InChIKeyVNYUKQWNMGSTDQ-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.46
Rot. Bonds4

About N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide

N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide (PubChem CID 91676351) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide
PubChem CID91676351
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCCCC3C)c(N)c2)cc1
InChIInChI=1S/C21H27N3O/c1-3-16-7-9-17(10-8-16)21(25)23-18-11-12-20(19(22)14-18)24-13-5-4-6-15(24)2/h7-12,14-15H,3-6,13,22H2,1-2H3,(H,23,25)
InChIKeyVNYUKQWNMGSTDQ-UHFFFAOYSA-N
XLogP4.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide?
The IUPAC name of N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide (CID 91676351) is N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccc(N3CCCCC3C)c(N)c2)cc1.
What is the InChIKey of N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide?
The InChIKey is VNYUKQWNMGSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-16-7-9-17(10-8-16)21(25)23-18-11-12-20(19(22)14-18)24-13-5-4-6-15(24)2/h7-12,14-15H,3-6,13,22H2,1-2H3,(H,23,25).
What are the key properties of N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide?
N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide has a molecular weight of 337.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-4-ethylbenzamide is sourced from PubChem (CID 91676351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).