2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide

C28H33N3O2 — CID 158166381

IUPAC2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide
SMILESCc1ccc(C(N)=O)c(-c2ccc(N3CCCCCC3)nc2)c1-c1cccc(OC(C)C)c1
InChIInChI=1S/C28H33N3O2/c1-19(2)33-23-10-8-9-21(17-23)26-20(3)11-13-24(28(29)32)27(26)22-12-14-25(30-18-22)31-15-6-4-5-7-16-31/h8-14,17-19H,4-7,15-16H2,1-3H3,(H2,29,32)
InChIKeyFWWUKILTCMQIBX-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.99
Rot. Bonds6

About 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide

2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide (PubChem CID 158166381) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide.

Molecular Properties

Compound Name2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide
PubChem CID158166381
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide
SMILESCc1ccc(C(N)=O)c(-c2ccc(N3CCCCCC3)nc2)c1-c1cccc(OC(C)C)c1
InChIInChI=1S/C28H33N3O2/c1-19(2)33-23-10-8-9-21(17-23)26-20(3)11-13-24(28(29)32)27(26)22-12-14-25(30-18-22)31-15-6-4-5-7-16-31/h8-14,17-19H,4-7,15-16H2,1-3H3,(H2,29,32)
InChIKeyFWWUKILTCMQIBX-UHFFFAOYSA-N
XLogP5.99
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide?
The IUPAC name of 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide (CID 158166381) is 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide.
What is the SMILES notation for 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide?
The canonical SMILES for 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide is Cc1ccc(C(N)=O)c(-c2ccc(N3CCCCCC3)nc2)c1-c1cccc(OC(C)C)c1.
What is the InChIKey of 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide?
The InChIKey is FWWUKILTCMQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19(2)33-23-10-8-9-21(17-23)26-20(3)11-13-24(28(29)32)27(26)22-12-14-25(30-18-22)31-15-6-4-5-7-16-31/h8-14,17-19H,4-7,15-16H2,1-3H3,(H2,29,32).
What are the key properties of 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide?
2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide has a molecular weight of 443.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(3-propan-2-yloxyphenyl)benzamide is sourced from PubChem (CID 158166381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).