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

C27H41N5O4 — CID 90866204

IUPACN-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
SMILESCc1cc(OCCCC2CCN(C(=O)N=C(N)C(C)(C)C)CC2)ccc1C(=O)NC1CCN(C)C1=O
InChIInChI=1S/C27H41N5O4/c1-18-17-20(8-9-21(18)23(33)29-22-12-13-31(5)24(22)34)36-16-6-7-19-10-14-32(15-11-19)26(35)30-25(28)27(2,3)4/h8-9,17,19,22H,6-7,10-16H2,1-5H3,(H,29,33)(H2,28,30,35)
InChIKeyPBQHRQLWYVIJBM-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.35
Rot. Bonds7

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

N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide (PubChem CID 90866204) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
PubChem CID90866204
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC NameN-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
SMILESCc1cc(OCCCC2CCN(C(=O)N=C(N)C(C)(C)C)CC2)ccc1C(=O)NC1CCN(C)C1=O
InChIInChI=1S/C27H41N5O4/c1-18-17-20(8-9-21(18)23(33)29-22-12-13-31(5)24(22)34)36-16-6-7-19-10-14-32(15-11-19)26(35)30-25(28)27(2,3)4/h8-9,17,19,22H,6-7,10-16H2,1-5H3,(H,29,33)(H2,28,30,35)
InChIKeyPBQHRQLWYVIJBM-UHFFFAOYSA-N
XLogP3.35
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 143923746
N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 143923624
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 90753596
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-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)benzamide
CID 67388748
2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
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
2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide
CID 143923743
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-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 89109473
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The IUPAC name of 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) is N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The canonical SMILES for N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is Cc1cc(OCCCC2CCN(C(=O)N=C(N)C(C)(C)C)CC2)ccc1C(=O)NC1CCN(C)C1=O.
What is the InChIKey of N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
The InChIKey is PBQHRQLWYVIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-18-17-20(8-9-21(18)23(33)29-22-12-13-31(5)24(22)34)36-16-6-7-19-10-14-32(15-11-19)26(35)30-25(28)27(2,3)4/h8-9,17,19,22H,6-7,10-16H2,1-5H3,(H,29,33)(H2,28,30,35).
What are the key properties of N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?
N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 90866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).