(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride

C14H30Cl2N4O2 — CID 119849543

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
SMILESCN1CCN(C(=O)CCNC(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C14H28N4O2.2ClH/c1-14(2,3)12(15)13(20)16-6-5-11(19)18-9-7-17(4)8-10-18;;/h12H,5-10,15H2,1-4H3,(H,16,20);2*1H/t12-;;/m1../s1
InChIKeyAMSXXZNOBXCPQX-CURYUGHLSA-N
MW357.33 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride (PubChem CID 119849543) has the molecular formula C14H30Cl2N4O2 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
PubChem CID119849543
Molecular FormulaC14H30Cl2N4O2
Molecular Weight357.33 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
SMILESCN1CCN(C(=O)CCNC(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C14H28N4O2.2ClH/c1-14(2,3)12(15)13(20)16-6-5-11(19)18-9-7-17(4)8-10-18;;/h12H,5-10,15H2,1-4H3,(H,16,20);2*1H/t12-;;/m1../s1
InChIKeyAMSXXZNOBXCPQX-CURYUGHLSA-N
XLogP0.48
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide
CID 119849548
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
(2S)-2-amino-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3,3-dimethylbutanamide
CID 119858800
2-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-phenylpropanamide
CID 119849524
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 127518835
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
2-amino-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 76927682
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 60851640
2-amino-3-methyl-N-(3-morpholin-4-yl-3-oxopropyl)butanamide;hydrochloride
CID 119277757
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride
CID 119902941
3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
CID 120612401
(2R)-2-amino-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 83300699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride (CID 119849543) is (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride is CN1CCN(C(=O)CCNC(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride?
The InChIKey is AMSXXZNOBXCPQX-CURYUGHLSA-N. The full InChI is InChI=1S/C14H28N4O2.2ClH/c1-14(2,3)12(15)13(20)16-6-5-11(19)18-9-7-17(4)8-10-18;;/h12H,5-10,15H2,1-4H3,(H,16,20);2*1H/t12-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride has a molecular weight of 357.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride is sourced from PubChem (CID 119849543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).