N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide

C26H39N5O4 — CID 143923624

IUPACN-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
SMILES[H]/N=C(/NC(=O)N1CCC(CCCOc2ccc(C(=O)N[C@H]3CCNC3=O)c(C)c2)CC1)C(C)(C)C
InChIInChI=1S/C26H39N5O4/c1-17-16-19(7-8-20(17)22(32)29-21-9-12-28-23(21)33)35-15-5-6-18-10-13-31(14-11-18)25(34)30-24(27)26(2,3)4/h7-8,16,18,21H,5-6,9-15H2,1-4H3,(H,28,33)(H,29,32)(H2,27,30,34)/t21-/m0/s1
InChIKeyFYEURSUQWNWABQ-NRFANRHFSA-N
MW485.63 g/mol
LogP3.22
Rot. Bonds7

About N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide

N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide (PubChem CID 143923624) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
PubChem CID143923624
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC NameN-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
SMILES[H]/N=C(/NC(=O)N1CCC(CCCOc2ccc(C(=O)N[C@H]3CCNC3=O)c(C)c2)CC1)C(C)(C)C
InChIInChI=1S/C26H39N5O4/c1-17-16-19(7-8-20(17)22(32)29-21-9-12-28-23(21)33)35-15-5-6-18-10-13-31(14-11-18)25(34)30-24(27)26(2,3)4/h7-8,16,18,21H,5-6,9-15H2,1-4H3,(H,28,33)(H,29,32)(H2,27,30,34)/t21-/m0/s1
InChIKeyFYEURSUQWNWABQ-NRFANRHFSA-N
XLogP3.22
TPSA123.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)benzamide
CID 67388748
N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 90866204
N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 90833194
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 143923746
N-(1,3-dihydroxypropan-2-yl)-2-methyl-4-(3-piperidin-4-ylpropoxy)benzamide
CID 70666352
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
CID 58354796
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide
CID 143923687
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 90753596
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 89109473

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The IUPAC name of N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide (CID 143923624) is N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is [H]/N=C(/NC(=O)N1CCC(CCCOc2ccc(C(=O)N[C@H]3CCNC3=O)c(C)c2)CC1)C(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The InChIKey is FYEURSUQWNWABQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-17-16-19(7-8-20(17)22(32)29-21-9-12-28-23(21)33)35-15-5-6-18-10-13-31(14-11-18)25(34)30-24(27)26(2,3)4/h7-8,16,18,21H,5-6,9-15H2,1-4H3,(H,28,33)(H,29,32)(H2,27,30,34)/t21-/m0/s1.
What are the key properties of N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 143923624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).