2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol

C28H34ClN3O — CID 10050078

IUPAC2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H34ClN3O/c1-22-9-14-27(33)26(21-22)30-15-5-16-31-17-6-18-32(20-19-31)28(23-7-3-2-4-8-23)24-10-12-25(29)13-11-24/h2-4,7-14,21,28,30,33H,5-6,15-20H2,1H3
InChIKeyZUGSKSLEZRYICG-UHFFFAOYSA-N
MW464.05 g/mol
LogP5.95
Rot. Bonds8

About 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol

2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol (PubChem CID 10050078) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol
PubChem CID10050078
Molecular FormulaC28H34ClN3O
Molecular Weight464.05 g/mol
Exact Mass463.24
IUPAC Name2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C28H34ClN3O/c1-22-9-14-27(33)26(21-22)30-15-5-16-31-17-6-18-32(20-19-31)28(23-7-3-2-4-8-23)24-10-12-25(29)13-11-24/h2-4,7-14,21,28,30,33H,5-6,15-20H2,1H3
InChIKeyZUGSKSLEZRYICG-UHFFFAOYSA-N
XLogP5.95
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol (CID 10050078) is 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol is Cc1ccc(O)c(NCCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol?
The InChIKey is ZUGSKSLEZRYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O/c1-22-9-14-27(33)26(21-22)30-15-5-16-31-17-6-18-32(20-19-31)28(23-7-3-2-4-8-23)24-10-12-25(29)13-11-24/h2-4,7-14,21,28,30,33H,5-6,15-20H2,1H3.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol?
2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol has a molecular weight of 464.05 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]propylamino]-4-methylphenol is sourced from PubChem (CID 10050078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).