N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide

C23H32N2O4 — CID 9269024

IUPACN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32N2O4/c1-14(21(26)24-13-15-4-5-19(28-2)20(9-15)29-3)25-22(27)23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,14,16-18H,6-8,10-13H2,1-3H3,(H,24,26)(H,25,27)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyIHPIVWHTKZNFSV-YLUBKRJZSA-N
MW400.52 g/mol
LogP3.04
Rot. Bonds7

About N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9269024) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9269024
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32N2O4/c1-14(21(26)24-13-15-4-5-19(28-2)20(9-15)29-3)25-22(27)23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,14,16-18H,6-8,10-13H2,1-3H3,(H,24,26)(H,25,27)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyIHPIVWHTKZNFSV-YLUBKRJZSA-N
XLogP3.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
CID 47075828
N-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 94456240
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51726852
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55842887

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9269024) is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide is COc1ccc(CNC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is IHPIVWHTKZNFSV-YLUBKRJZSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-14(21(26)24-13-15-4-5-19(28-2)20(9-15)29-3)25-22(27)23-10-16-6-17(11-23)8-18(7-16)12-23/h4-5,9,14,16-18H,6-8,10-13H2,1-3H3,(H,24,26)(H,25,27)/t14-,16?,17?,18?,23?/m0/s1.
What are the key properties of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9269024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).