(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide

C19H32N4O2 — CID 119903588

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide
SMILESCN1CCN(CCOc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H32N4O2/c1-19(2,3)17(20)18(24)21-15-5-7-16(8-6-15)25-14-13-23-11-9-22(4)10-12-23/h5-8,17H,9-14,20H2,1-4H3,(H,21,24)/t17-/m1/s1
InChIKeyPMFUBKCHUOPIPA-QGZVFWFLSA-N
MW348.49 g/mol
LogP1.62
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide (PubChem CID 119903588) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide
PubChem CID119903588
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide
SMILESCN1CCN(CCOc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H32N4O2/c1-19(2,3)17(20)18(24)21-15-5-7-16(8-6-15)25-14-13-23-11-9-22(4)10-12-23/h5-8,17H,9-14,20H2,1-4H3,(H,21,24)/t17-/m1/s1
InChIKeyPMFUBKCHUOPIPA-QGZVFWFLSA-N
XLogP1.62
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 119903586
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 71993662
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
4-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pentanamide;trihydrochloride
CID 120566066
(2S)-2-amino-N-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 119841222
3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
CID 71993668
3-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 119903580
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
(2E,4E)-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]hexa-2,4-dienamide
CID 75407986
(2R)-2-amino-N-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]propanamide
CID 119897847
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide (CID 119903588) is (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide is CN1CCN(CCOc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide?
The InChIKey is PMFUBKCHUOPIPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-19(2,3)17(20)18(24)21-15-5-7-16(8-6-15)25-14-13-23-11-9-22(4)10-12-23/h5-8,17H,9-14,20H2,1-4H3,(H,21,24)/t17-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide has a molecular weight of 348.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide is sourced from PubChem (CID 119903588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).