methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate

C24H33N5O5 — CID 19391640

IUPACmethyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
SMILESC=CCOC(=O)/N=C(/N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C24H33N5O5/c1-3-16-34-23(31)26-22(25)19-4-6-20(7-5-19)27-12-14-29(15-13-27)24(32)28-10-8-18(9-11-28)17-21(30)33-2/h3-7,18H,1,8-17H2,2H3,(H2,25,26,31)
InChIKeyLVBAZCFDEIIIAQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.23
Rot. Bonds6

About methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate (PubChem CID 19391640) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
PubChem CID19391640
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Namemethyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
SMILESC=CCOC(=O)/N=C(/N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C24H33N5O5/c1-3-16-34-23(31)26-22(25)19-4-6-20(7-5-19)27-12-14-29(15-13-27)24(32)28-10-8-18(9-11-28)17-21(30)33-2/h3-7,18H,1,8-17H2,2H3,(H2,25,26,31)
InChIKeyLVBAZCFDEIIIAQ-UHFFFAOYSA-N
XLogP2.23
TPSA117.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391542
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
CID 139633151
methyl 2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetate
CID 118561959
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
CID 54470774
methyl 2-[1-[4-(2-pyridin-4-ylethenyl)benzoyl]piperidin-4-yl]acetate
CID 67800629
methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate (CID 19391640) is methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate is C=CCOC(=O)/N=C(/N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OC)CC3)CC2)cc1.
What is the InChIKey of methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate?
The InChIKey is LVBAZCFDEIIIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-3-16-34-23(31)26-22(25)19-4-6-20(7-5-19)27-12-14-29(15-13-27)24(32)28-10-8-18(9-11-28)17-21(30)33-2/h3-7,18H,1,8-17H2,2H3,(H2,25,26,31).
What are the key properties of methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate has a molecular weight of 471.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 19391640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).