2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide

C27H31ClN4O4 — CID 46053810

IUPAC2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(CN2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc(OC)c1
InChIInChI=1S/C27H31ClN4O4/c1-34-24-14-20(15-25(16-24)35-2)18-31-10-3-11-32(13-12-31)26-9-6-22(17-29-26)30-27(33)19-36-23-7-4-21(28)5-8-23/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,30,33)
InChIKeyHPVRMRQVGQTXHV-UHFFFAOYSA-N
MW511.02 g/mol
LogP4.48
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide

2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (PubChem CID 46053810) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
PubChem CID46053810
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Name2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(CN2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc(OC)c1
InChIInChI=1S/C27H31ClN4O4/c1-34-24-14-20(15-25(16-24)35-2)18-31-10-3-11-32(13-12-31)26-9-6-22(17-29-26)30-27(33)19-36-23-7-4-21(28)5-8-23/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,30,33)
InChIKeyHPVRMRQVGQTXHV-UHFFFAOYSA-N
XLogP4.48
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (CID 46053810) is 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is COc1cc(CN2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc(OC)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The InChIKey is HPVRMRQVGQTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-34-24-14-20(15-25(16-24)35-2)18-31-10-3-11-32(13-12-31)26-9-6-22(17-29-26)30-27(33)19-36-23-7-4-21(28)5-8-23/h4-9,14-17H,3,10-13,18-19H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide has a molecular weight of 511.02 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 46053810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).