methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate

C20H29N3O3 — CID 5022081

IUPACmethyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCN(C=Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3/c1-16(2)15-18(19(24)26-3)21-20(25)23-13-11-22(12-14-23)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,21,25)
InChIKeyYNPAVBRTXXZDSO-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.57
Rot. Bonds6

About methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate

methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate (PubChem CID 5022081) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
PubChem CID5022081
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCN(C=Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3/c1-16(2)15-18(19(24)26-3)21-20(25)23-13-11-22(12-14-23)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,21,25)
InChIKeyYNPAVBRTXXZDSO-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55401757
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid
CID 28509444
methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621703
methyl (2S)-4-methyl-2-[[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]amino]pentanoate
CID 126483046
methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate
CID 102176300
diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
CID 86754086
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate (CID 5022081) is methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)N1CCN(C=Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate?
The InChIKey is YNPAVBRTXXZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16(2)15-18(19(24)26-3)21-20(25)23-13-11-22(12-14-23)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,21,25).
What are the key properties of methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate?
methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate has a molecular weight of 359.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate is sourced from PubChem (CID 5022081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).