2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride

C18H33Cl3N4O — CID 119903471

IUPAC2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NC(C)CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-15(13-19-3)18(23)20-16(2)14-21-9-11-22(12-10-21)17-7-5-4-6-8-17;;;/h4-8,15-16,19H,9-14H2,1-3H3,(H,20,23);3*1H
InChIKeySXUPGIQSOACXHD-UHFFFAOYSA-N
MW427.85 g/mol
LogP2.43
Rot. Bonds7

About 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride

2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride (PubChem CID 119903471) has the molecular formula C18H33Cl3N4O and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
PubChem CID119903471
Molecular FormulaC18H33Cl3N4O
Molecular Weight427.85 g/mol
Exact Mass426.17
IUPAC Name2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NC(C)CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-15(13-19-3)18(23)20-16(2)14-21-9-11-22(12-10-21)17-7-5-4-6-8-17;;;/h4-8,15-16,19H,9-14H2,1-3H3,(H,20,23);3*1H
InChIKeySXUPGIQSOACXHD-UHFFFAOYSA-N
XLogP2.43
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
CID 95776431
4-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]butanamide
CID 119903454
1-[(2S)-1-hydroxypropan-2-yl]-3-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 97019834
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
N-[(2R)-1-(4-phenylpiperazin-1-yl)propan-2-yl]pent-4-enamide
CID 95776434
1-(4-hydroxy-3-methylbutan-2-yl)-3-[1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 111506661
1-amino-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]cyclopentane-1-carboxamide
CID 119903462
2-chloro-5-hydroxy-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 100647066
2-chloro-5-hydroxy-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 119035650
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
CID 119902213
2-oxo-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 122144017

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride (CID 119903471) is 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride is CNCC(C)C(=O)NC(C)CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride?
The InChIKey is SXUPGIQSOACXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.3ClH/c1-15(13-19-3)18(23)20-16(2)14-21-9-11-22(12-10-21)17-7-5-4-6-8-17;;;/h4-8,15-16,19H,9-14H2,1-3H3,(H,20,23);3*1H.
What are the key properties of 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride?
2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride has a molecular weight of 427.85 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride is sourced from PubChem (CID 119903471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).