N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide

C23H32N4O2 — CID 91675878

IUPACN-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(CC)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-21-17-19(24)9-10-22(21)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15,24H2,1-2H3,(H,25,28)
InChIKeyJRJTVIZEYYERNT-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.84
Rot. Bonds8

About N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide

N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide (PubChem CID 91675878) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide
PubChem CID91675878
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(CC)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-21-17-19(24)9-10-22(21)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15,24H2,1-2H3,(H,25,28)
InChIKeyJRJTVIZEYYERNT-UHFFFAOYSA-N
XLogP3.84
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
CID 91675876
3-butoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 2200234
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 91675846
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 91675894
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 91675880
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 91675791
3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220869
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The IUPAC name of N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide (CID 91675878) is N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide.
What is the SMILES notation for N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The canonical SMILES for N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(CC)CC2)c1.
What is the InChIKey of N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
The InChIKey is JRJTVIZEYYERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-21-17-19(24)9-10-22(21)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15,24H2,1-2H3,(H,25,28).
What are the key properties of N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide?
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide has a molecular weight of 396.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide is sourced from PubChem (CID 91675878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).