N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide

C24H36N4O4 — CID 4836805

IUPACN-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C3CCCN3)CC2)C(C)C)cc1
InChIInChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-17-6-8-19(32-3)9-7-17)27-22(29)18-10-13-28(14-11-18)24(31)20-5-4-12-25-20/h6-9,16,18,20-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyMWGIOUNMVJKTKA-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.44
Rot. Bonds8

About N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide

N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 4836805) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
PubChem CID4836805
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC NameN-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C3CCCN3)CC2)C(C)C)cc1
InChIInChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-17-6-8-19(32-3)9-7-17)27-22(29)18-10-13-28(14-11-18)24(31)20-5-4-12-25-20/h6-9,16,18,20-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyMWGIOUNMVJKTKA-UHFFFAOYSA-N
XLogP1.44
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836281
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119313382
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
CID 40799907
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
1-(cyclopent-3-ene-1-carbonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 131894163
1-[(2S)-2-aminopropanoyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309414
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908
4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119511819
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide (CID 4836805) is N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide is COc1ccc(CNC(=O)C(NC(=O)C2CCN(C(=O)C3CCCN3)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is MWGIOUNMVJKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-17-6-8-19(32-3)9-7-17)27-22(29)18-10-13-28(14-11-18)24(31)20-5-4-12-25-20/h6-9,16,18,20-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 4836805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).