methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate

C26H29N3O5 — CID 139633151

IUPACmethyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\NC(=O)OCC=C)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O5/c1-3-16-34-26(32)28-24(27)21-8-4-19(5-9-21)20-6-10-22(11-7-20)25(31)29-14-12-18(13-15-29)17-23(30)33-2/h3-11,18H,1,12-17H2,2H3,(H2,27,28,32)
InChIKeyPWOKJPSIHOXPNU-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate

methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate (PubChem CID 139633151) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
PubChem CID139633151
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Namemethyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\NC(=O)OCC=C)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O5/c1-3-16-34-26(32)28-24(27)21-8-4-19(5-9-21)20-6-10-22(11-7-20)25(31)29-14-12-18(13-15-29)17-23(30)33-2/h3-11,18H,1,12-17H2,2H3,(H2,27,28,32)
InChIKeyPWOKJPSIHOXPNU-UHFFFAOYSA-N
XLogP4.01
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
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

methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
methyl 2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetate
CID 19419547
methyl 2-[1-[4-(2-pyridin-4-ylethenyl)benzoyl]piperidin-4-yl]acetate
CID 67800629
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391640
methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate
CID 173333564
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
CID 67879918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate (CID 139633151) is methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate is [H]/N=C(\NC(=O)OCC=C)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC)CC3)cc2)cc1.
What is the InChIKey of methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate?
The InChIKey is PWOKJPSIHOXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-16-34-26(32)28-24(27)21-8-4-19(5-9-21)20-6-10-22(11-7-20)25(31)29-14-12-18(13-15-29)17-23(30)33-2/h3-11,18H,1,12-17H2,2H3,(H2,27,28,32).
What are the key properties of methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate?
methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate has a molecular weight of 463.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 139633151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).