3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide

C23H30N4O3 — CID 24991348

IUPAC3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide
SMILESCN1CCN(C(=O)C(N)Cc2ccc(Oc3ccc(CCC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-26-12-14-27(15-13-26)23(29)21(24)16-18-4-9-20(10-5-18)30-19-7-2-17(3-8-19)6-11-22(25)28/h2-5,7-10,21H,6,11-16,24H2,1H3,(H2,25,28)
InChIKeyYHOIQERMVIVPPB-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.54
Rot. Bonds8

About 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide

3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide (PubChem CID 24991348) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide
PubChem CID24991348
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide
SMILESCN1CCN(C(=O)C(N)Cc2ccc(Oc3ccc(CCC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-26-12-14-27(15-13-26)23(29)21(24)16-18-4-9-20(10-5-18)30-19-7-2-17(3-8-19)6-11-22(25)28/h2-5,7-10,21H,6,11-16,24H2,1H3,(H2,25,28)
InChIKeyYHOIQERMVIVPPB-UHFFFAOYSA-N
XLogP1.54
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
CID 24991344
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
4-[4-(2-amino-3-morpholin-4-yl-3-oxopropyl)phenoxy]benzamide
CID 25007040
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
CID 59751132
2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 69185144
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide?
The IUPAC name of 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide (CID 24991348) is 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide.
What is the SMILES notation for 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide?
The canonical SMILES for 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide is CN1CCN(C(=O)C(N)Cc2ccc(Oc3ccc(CCC(N)=O)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide?
The InChIKey is YHOIQERMVIVPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-26-12-14-27(15-13-26)23(29)21(24)16-18-4-9-20(10-5-18)30-19-7-2-17(3-8-19)6-11-22(25)28/h2-5,7-10,21H,6,11-16,24H2,1H3,(H2,25,28).
What are the key properties of 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide?
3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide has a molecular weight of 410.52 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide is sourced from PubChem (CID 24991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).