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

C26H29ClN4O3 — CID 46053813

IUPAC2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESCOc1ccccc1CN1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C26H29ClN4O3/c1-33-24-6-3-2-5-20(24)18-30-13-4-14-31(16-15-30)25-12-9-22(17-28-25)29-26(32)19-34-23-10-7-21(27)8-11-23/h2-3,5-12,17H,4,13-16,18-19H2,1H3,(H,29,32)
InChIKeyYIXRUPIBFVJBCN-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.47
Rot. Bonds8

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

2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (PubChem CID 46053813) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
PubChem CID46053813
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
SMILESCOc1ccccc1CN1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C26H29ClN4O3/c1-33-24-6-3-2-5-20(24)18-30-13-4-14-31(16-15-30)25-12-9-22(17-28-25)29-26(32)19-34-23-10-7-21(27)8-11-23/h2-3,5-12,17H,4,13-16,18-19H2,1H3,(H,29,32)
InChIKeyYIXRUPIBFVJBCN-UHFFFAOYSA-N
XLogP4.47
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide (CID 46053813) is 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is COc1ccccc1CN1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
The InChIKey is YIXRUPIBFVJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-33-24-6-3-2-5-20(24)18-30-13-4-14-31(16-15-30)25-12-9-22(17-28-25)29-26(32)19-34-23-10-7-21(27)8-11-23/h2-3,5-12,17H,4,13-16,18-19H2,1H3,(H,29,32).
What are the key properties of 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide?
2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 46053813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).