N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide

C21H28N4O2 — CID 91675876

IUPACN-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-3-13-27-18-6-4-5-16(14-18)21(26)23-19-15-17(22)7-8-20(19)25-11-9-24(2)10-12-25/h4-8,14-15H,3,9-13,22H2,1-2H3,(H,23,26)
InChIKeyKNRHKDKHYZUGPX-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.06
Rot. Bonds6

About N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide

N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide (PubChem CID 91675876) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
PubChem CID91675876
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-3-13-27-18-6-4-5-16(14-18)21(26)23-19-15-17(22)7-8-20(19)25-11-9-24(2)10-12-25/h4-8,14-15H,3,9-13,22H2,1-2H3,(H,23,26)
InChIKeyKNRHKDKHYZUGPX-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.06
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 91675878
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 91675880
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 91675849
N-(3-amino-4-morpholin-4-ylphenyl)-3-propoxybenzamide
CID 28688985
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 91675846
3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 3557458
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide?
The IUPAC name of N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide (CID 91675876) is N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide.
What is the SMILES notation for N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide?
The canonical SMILES for N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1.
What is the InChIKey of N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide?
The InChIKey is KNRHKDKHYZUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-13-27-18-6-4-5-16(14-18)21(26)23-19-15-17(22)7-8-20(19)25-11-9-24(2)10-12-25/h4-8,14-15H,3,9-13,22H2,1-2H3,(H,23,26).
What are the key properties of N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide?
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide has a molecular weight of 368.48 g/mol, XLogP of 3.06, 6 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-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide is sourced from PubChem (CID 91675876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).