benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate

C25H34N4O4 — CID 174664979

IUPACbenzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]1
InChIInChI=1S/C25H34N4O4/c1-5-19(21(26)23(30)33-25(2,3)4)22-27-15-20(28-22)18-11-13-29(14-12-18)24(31)32-16-17-9-7-6-8-10-17/h6-10,15,18-19,26H,5,11-14,16H2,1-4H3,(H,27,28)/b26-21-
InChIKeyVYTCWPKSEQUWPO-QLYXXIJNSA-N
MW454.57 g/mol
LogP4.78
Rot. Bonds7

About benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate

benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate (PubChem CID 174664979) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
PubChem CID174664979
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Namebenzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]1
InChIInChI=1S/C25H34N4O4/c1-5-19(21(26)23(30)33-25(2,3)4)22-27-15-20(28-22)18-11-13-29(14-12-18)24(31)32-16-17-9-7-6-8-10-17/h6-10,15,18-19,26H,5,11-14,16H2,1-4H3,(H,27,28)/b26-21-
InChIKeyVYTCWPKSEQUWPO-QLYXXIJNSA-N
XLogP4.78
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

benzyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 66620708
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 127239703
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate
CID 146862643
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate (CID 174664979) is benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate is [H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]1.
What is the InChIKey of benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is VYTCWPKSEQUWPO-QLYXXIJNSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-5-19(21(26)23(30)33-25(2,3)4)22-27-15-20(28-22)18-11-13-29(14-12-18)24(31)32-16-17-9-7-6-8-10-17/h6-10,15,18-19,26H,5,11-14,16H2,1-4H3,(H,27,28)/b26-21-.
What are the key properties of benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174664979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).