[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine

C20H28N4 — CID 143901651

IUPAC[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine
SMILESCN1CCN(C2=CN=C(CCc3ccc(CN)cc3)C=CC2)CC1
InChIInChI=1S/C20H28N4/c1-23-11-13-24(14-12-23)20-4-2-3-19(22-16-20)10-9-17-5-7-18(15-21)8-6-17/h2-3,5-8,16H,4,9-15,21H2,1H3
InChIKeySMWGDOWIOWNCKL-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.57
Rot. Bonds5

About [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine

[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine (PubChem CID 143901651) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine
PubChem CID143901651
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine
SMILESCN1CCN(C2=CN=C(CCc3ccc(CN)cc3)C=CC2)CC1
InChIInChI=1S/C20H28N4/c1-23-11-13-24(14-12-23)20-4-2-3-19(22-16-20)10-9-17-5-7-18(15-21)8-6-17/h2-3,5-8,16H,4,9-15,21H2,1H3
InChIKeySMWGDOWIOWNCKL-UHFFFAOYSA-N
XLogP2.57
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine?
The IUPAC name of [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine (CID 143901651) is [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine?
The canonical SMILES for [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine is CN1CCN(C2=CN=C(CCc3ccc(CN)cc3)C=CC2)CC1.
What is the InChIKey of [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine?
The InChIKey is SMWGDOWIOWNCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-23-11-13-24(14-12-23)20-4-2-3-19(22-16-20)10-9-17-5-7-18(15-21)8-6-17/h2-3,5-8,16H,4,9-15,21H2,1H3.
What are the key properties of [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine?
[4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine has a molecular weight of 324.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(4-methylpiperazin-1-yl)-4H-azepin-7-yl]ethyl]phenyl]methanamine is sourced from PubChem (CID 143901651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).