N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide

C23H31N3O3 — CID 100805539

IUPACN-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(N3[C@@H](C)CCC[C@@H]3C)c(C)cc2N)cc1OC
InChIInChI=1S/C23H31N3O3/c1-14-11-18(24)19(13-20(14)26-15(2)7-6-8-16(26)3)25-23(27)17-9-10-21(28-4)22(12-17)29-5/h9-13,15-16H,6-8,24H2,1-5H3,(H,25,27)/t15-,16-/m0/s1
InChIKeyBZUARQQNBUEWMX-HOTGVXAUSA-N
MW397.52 g/mol
LogP4.61
Rot. Bonds5

About N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide

N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide (PubChem CID 100805539) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide
PubChem CID100805539
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(N3[C@@H](C)CCC[C@@H]3C)c(C)cc2N)cc1OC
InChIInChI=1S/C23H31N3O3/c1-14-11-18(24)19(13-20(14)26-15(2)7-6-8-16(26)3)25-23(27)17-9-10-21(28-4)22(12-17)29-5/h9-13,15-16H,6-8,24H2,1-5H3,(H,25,27)/t15-,16-/m0/s1
InChIKeyBZUARQQNBUEWMX-HOTGVXAUSA-N
XLogP4.61
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-2-methoxybenzamide
CID 100805564
N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]acetamide
CID 99968976
N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide
CID 91684052
N-[2-amino-5-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]propanamide
CID 99969020
N-[2-amino-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-2-methylpropanamide
CID 99969024
N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-2-methylpropanamide
CID 99969022
N-(2-amino-4,5-dimethylphenyl)-3-methoxy-4-methylbenzamide
CID 62099101
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 100803208
N-(2-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 28866924
N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3,4-dichlorobenzamide
CID 100805509
N-(2-amino-4-bromophenyl)-3,4-dimethoxybenzamide
CID 29008332
N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide
CID 100805457

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide (CID 100805539) is N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cc(N3[C@@H](C)CCC[C@@H]3C)c(C)cc2N)cc1OC.
What is the InChIKey of N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is BZUARQQNBUEWMX-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14-11-18(24)19(13-20(14)26-15(2)7-6-8-16(26)3)25-23(27)17-9-10-21(28-4)22(12-17)29-5/h9-13,15-16H,6-8,24H2,1-5H3,(H,25,27)/t15-,16-/m0/s1.
What are the key properties of N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide?
N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 397.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 100805539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).