[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H33N3O — CID 10070496

IUPAC[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-18(2)23-13-15-24(16-14-23)21(25)20-9-7-19(8-10-20)17-22-11-5-3-4-6-12-22/h7-10,18H,3-6,11-17H2,1-2H3
InChIKeyGTVPAVUJSFGDQE-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.23
Rot. Bonds4

About [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 10070496) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID10070496
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-18(2)23-13-15-24(16-14-23)21(25)20-9-7-19(8-10-20)17-22-11-5-3-4-6-12-22/h7-10,18H,3-6,11-17H2,1-2H3
InChIKeyGTVPAVUJSFGDQE-UHFFFAOYSA-N
XLogP3.23
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 10070496) is [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)CC1.
What is the InChIKey of [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is GTVPAVUJSFGDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-18(2)23-13-15-24(16-14-23)21(25)20-9-7-19(8-10-20)17-22-11-5-3-4-6-12-22/h7-10,18H,3-6,11-17H2,1-2H3.
What are the key properties of [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 343.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 10070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).