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

C18H27N3O3 — CID 3938457

IUPACmethyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-14(2)13-16(17(22)24-3)19-18(23)21-11-9-20(10-12-21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,23)
InChIKeyVZJUNLRWWPOTPZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.11
Rot. Bonds5

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

methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate (PubChem CID 3938457) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
PubChem CID3938457
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-14(2)13-16(17(22)24-3)19-18(23)21-11-9-20(10-12-21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,23)
InChIKeyVZJUNLRWWPOTPZ-UHFFFAOYSA-N
XLogP2.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
CID 5022081
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
methyl (2S)-4-methyl-2-[[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]amino]pentanoate
CID 126483046
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate (CID 3938457) is methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate?
The InChIKey is VZJUNLRWWPOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(2)13-16(17(22)24-3)19-18(23)21-11-9-20(10-12-21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,23).
What are the key properties of methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate?
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate has a molecular weight of 333.43 g/mol, XLogP of 2.11, 5 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-phenylpiperazine-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 3938457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).