ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate

C29H33ClN2O2S — CID 19922970

IUPACethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate
SMILESCCOC(=O)c1ccc(SCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H33ClN2O2S/c1-2-34-29(33)25-11-15-27(16-12-25)35-22-21-31-17-6-18-32(20-19-31)28(23-7-4-3-5-8-23)24-9-13-26(30)14-10-24/h3-5,7-16,28H,2,6,17-22H2,1H3
InChIKeyVHNWHRVFBVEDLJ-UHFFFAOYSA-N
MW509.12 g/mol
LogP6.41
Rot. Bonds9

About ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate

ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate (PubChem CID 19922970) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate
PubChem CID19922970
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Nameethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate
SMILESCCOC(=O)c1ccc(SCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H33ClN2O2S/c1-2-34-29(33)25-11-15-27(16-12-25)35-22-21-31-17-6-18-32(20-19-31)28(23-7-4-3-5-8-23)24-9-13-26(30)14-10-24/h3-5,7-16,28H,2,6,17-22H2,1H3
InChIKeyVHNWHRVFBVEDLJ-UHFFFAOYSA-N
XLogP6.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
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1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
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2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
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methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
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ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
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3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate (CID 19922970) is ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate is CCOC(=O)c1ccc(SCCN2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate?
The InChIKey is VHNWHRVFBVEDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-2-34-29(33)25-11-15-27(16-12-25)35-22-21-31-17-6-18-32(20-19-31)28(23-7-4-3-5-8-23)24-9-13-26(30)14-10-24/h3-5,7-16,28H,2,6,17-22H2,1H3.
What are the key properties of ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate?
ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate has a molecular weight of 509.12 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate is sourced from PubChem (CID 19922970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).