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

C24H36N4O4 — CID 4836281

IUPACN-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C2CCCN2)CC1)C(C)C
InChIInChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-18-7-4-5-9-20(18)32-3)27-22(29)17-10-13-28(14-11-17)24(31)19-8-6-12-25-19/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyFAIBABZLZCCOIP-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.44
Rot. Bonds8

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

N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 4836281) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
PubChem CID4836281
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC NameN-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C2CCCN2)CC1)C(C)C
InChIInChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-18-7-4-5-9-20(18)32-3)27-22(29)17-10-13-28(14-11-17)24(31)19-8-6-12-25-19/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyFAIBABZLZCCOIP-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-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836805
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
N-[(2-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide;hydrochloride
CID 52995155
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 73401618
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51554893
N-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280684
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
(2R)-N-[1-(2-methoxyphenyl)propan-2-yl]piperidine-2-carboxamide
CID 103808999
N-[1-(2-methoxyphenyl)propan-2-yl]piperidine-2-carboxamide
CID 60927015
(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide (CID 4836281) is N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide is COc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C2CCCN2)CC1)C(C)C.
What is the InChIKey of N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is FAIBABZLZCCOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-16(2)21(23(30)26-15-18-7-4-5-9-20(18)32-3)27-22(29)17-10-13-28(14-11-17)24(31)19-8-6-12-25-19/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide?
N-[1-[(2-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-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 4836281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).