1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride

C19H25Cl3N2 — CID 656590

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride
SMILESCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H
InChIKeyJLVFQWFTNVMTEG-UHFFFAOYSA-N
MW387.78 g/mol
LogP4.91
Rot. Bonds3

About 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride

1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride (PubChem CID 656590) has the molecular formula C19H25Cl3N2 and a molecular weight of 387.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride
PubChem CID656590
Molecular FormulaC19H25Cl3N2
Molecular Weight387.78 g/mol
Exact Mass386.11
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride
SMILESCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H
InChIKeyJLVFQWFTNVMTEG-UHFFFAOYSA-N
XLogP4.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride (CID 656590) is 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride is CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride?
The InChIKey is JLVFQWFTNVMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride?
1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride has a molecular weight of 387.78 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 656590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).