N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine

C22H25N5 — CID 155518775

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine
SMILESCN1CCN(c2ccc(Nc3n[nH]c4c3-c3ccccc3CC4)cc2)CC1
InChIInChI=1S/C22H25N5/c1-26-12-14-27(15-13-26)18-9-7-17(8-10-18)23-22-21-19-5-3-2-4-16(19)6-11-20(21)24-25-22/h2-5,7-10H,6,11-15H2,1H3,(H2,23,24,25)
InChIKeyIGAKQNIIBBVQTF-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.67
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine (PubChem CID 155518775) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine
PubChem CID155518775
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine
SMILESCN1CCN(c2ccc(Nc3n[nH]c4c3-c3ccccc3CC4)cc2)CC1
InChIInChI=1S/C22H25N5/c1-26-12-14-27(15-13-26)18-9-7-17(8-10-18)23-22-21-19-5-3-2-4-16(19)6-11-20(21)24-25-22/h2-5,7-10H,6,11-15H2,1H3,(H2,23,24,25)
InChIKeyIGAKQNIIBBVQTF-UHFFFAOYSA-N
XLogP3.67
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine (CID 155518775) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine is CN1CCN(c2ccc(Nc3n[nH]c4c3-c3ccccc3CC4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine?
The InChIKey is IGAKQNIIBBVQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-26-12-14-27(15-13-26)18-9-7-17(8-10-18)23-22-21-19-5-3-2-4-16(19)6-11-20(21)24-25-22/h2-5,7-10H,6,11-15H2,1H3,(H2,23,24,25).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine has a molecular weight of 359.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-3H-benzo[e]indazol-1-amine is sourced from PubChem (CID 155518775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).