ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate

C20H31N3O3 — CID 17174332

IUPACethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O3/c1-4-26-19(24)9-10-21-20(25)23-13-11-22(12-14-23)15-17-5-7-18(8-6-17)16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,21,25)
InChIKeyDOJPGDOTEBJIEI-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.59
Rot. Bonds7

About ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate

ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate (PubChem CID 17174332) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate
PubChem CID17174332
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O3/c1-4-26-19(24)9-10-21-20(25)23-13-11-22(12-14-23)15-17-5-7-18(8-6-17)16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,21,25)
InChIKeyDOJPGDOTEBJIEI-UHFFFAOYSA-N
XLogP2.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
CID 9109853
ethyl N-[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183800
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
4-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 112972518
ethyl 3-[(1-benzyl-4-methylpiperidine-4-carbonyl)amino]propanoate
CID 75455716
4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104047
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
CID 29340628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate (CID 17174332) is ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate?
The InChIKey is DOJPGDOTEBJIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-26-19(24)9-10-21-20(25)23-13-11-22(12-14-23)15-17-5-7-18(8-6-17)16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,21,25).
What are the key properties of ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate has a molecular weight of 361.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 17174332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).