[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone

C23H29ClN4O — CID 154528244

IUPAC[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESNc1ccc(CN2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C23H29ClN4O/c24-22-4-2-1-3-21(22)23(29)28-11-9-20(10-12-28)27-15-13-26(14-16-27)17-18-5-7-19(25)8-6-18/h1-8,20H,9-17,25H2
InChIKeyFORBJNXDZGQNIK-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.34
Rot. Bonds4

About [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone

[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 154528244) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
PubChem CID154528244
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESNc1ccc(CN2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIInChI=1S/C23H29ClN4O/c24-22-4-2-1-3-21(22)23(29)28-11-9-20(10-12-28)27-15-13-26(14-16-27)17-18-5-7-19(25)8-6-18/h1-8,20H,9-17,25H2
InChIKeyFORBJNXDZGQNIK-UHFFFAOYSA-N
XLogP3.34
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone (CID 154528244) is [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone is Nc1ccc(CN2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1.
What is the InChIKey of [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is FORBJNXDZGQNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c24-22-4-2-1-3-21(22)23(29)28-11-9-20(10-12-28)27-15-13-26(14-16-27)17-18-5-7-19(25)8-6-18/h1-8,20H,9-17,25H2.
What are the key properties of [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 412.97 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 154528244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).