N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C21H30N4O3 — CID 55942986

IUPACN-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-15(2)19(23-20(27)16-6-4-3-5-7-16)21(28)25-12-10-24(11-13-25)14-18(26)22-17-8-9-17/h3-7,15,17,19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyYDVAKHYMJDWIOD-IBGZPJMESA-N
MW386.50 g/mol
LogP0.86
Rot. Bonds7

About N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55942986) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55942986
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-15(2)19(23-20(27)16-6-4-3-5-7-16)21(28)25-12-10-24(11-13-25)14-18(26)22-17-8-9-17/h3-7,15,17,19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyYDVAKHYMJDWIOD-IBGZPJMESA-N
XLogP0.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41097168
N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979631
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
2-[4-[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 24619862
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 134034895
N-[4-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-4-oxobutan-2-yl]benzamide
CID 24629855
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
CID 55451749
N-[(2R)-1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30688869

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55942986) is N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YDVAKHYMJDWIOD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(2)19(23-20(27)16-6-4-3-5-7-16)21(28)25-12-10-24(11-13-25)14-18(26)22-17-8-9-17/h3-7,15,17,19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55942986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).