N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine

C27H33N3O — CID 45488263

IUPACN-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine
SMILESCOc1ccc(CNCCN2CCN(c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H33N3O/c1-22-8-12-25(13-9-22)30-19-18-29(27(21-30)24-6-4-3-5-7-24)17-16-28-20-23-10-14-26(31-2)15-11-23/h3-15,27-28H,16-21H2,1-2H3/t27-/m1/s1
InChIKeyDYSCFQWJWVAAEW-HHHXNRCGSA-N
MW415.58 g/mol
LogP4.66
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine

N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine (PubChem CID 45488263) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine
PubChem CID45488263
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine
SMILESCOc1ccc(CNCCN2CCN(c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H33N3O/c1-22-8-12-25(13-9-22)30-19-18-29(27(21-30)24-6-4-3-5-7-24)17-16-28-20-23-10-14-26(31-2)15-11-23/h3-15,27-28H,16-21H2,1-2H3/t27-/m1/s1
InChIKeyDYSCFQWJWVAAEW-HHHXNRCGSA-N
XLogP4.66
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine (CID 45488263) is N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine is COc1ccc(CNCCN2CCN(c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine?
The InChIKey is DYSCFQWJWVAAEW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33N3O/c1-22-8-12-25(13-9-22)30-19-18-29(27(21-30)24-6-4-3-5-7-24)17-16-28-20-23-10-14-26(31-2)15-11-23/h3-15,27-28H,16-21H2,1-2H3/t27-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine?
N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine has a molecular weight of 415.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine is sourced from PubChem (CID 45488263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).