N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide

C27H29N3O — CID 163439112

IUPACN-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(c4cccc(C)c4)C(C)(C)N)c3)cc21
InChIInChI=1S/C27H29N3O/c1-17-7-5-9-21(13-17)25(27(3,4)28)30-26(31)22-10-6-8-19(14-22)20-11-12-23-16-29-18(2)24(23)15-20/h5-15,25H,16,28H2,1-4H3,(H,30,31)
InChIKeyCNFFMSGKPJHUNH-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.19
Rot. Bonds5

About N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide

N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide (PubChem CID 163439112) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
PubChem CID163439112
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC NameN-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(c4cccc(C)c4)C(C)(C)N)c3)cc21
InChIInChI=1S/C27H29N3O/c1-17-7-5-9-21(13-17)25(27(3,4)28)30-26(31)22-10-6-8-19(14-22)20-11-12-23-16-29-18(2)24(23)15-20/h5-15,25H,16,28H2,1-4H3,(H,30,31)
InChIKeyCNFFMSGKPJHUNH-UHFFFAOYSA-N
XLogP5.19
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 163760152
N-[2-amino-1-(3-methylphenyl)ethyl]-2-methoxy-5-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163869699
3-(3-amino-1H-isoindol-5-yl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 163802313
3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 163678461
2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide
CID 163487999
N-[2-amino-1-(3-methoxyphenyl)ethyl]-5-(3-methyl-1H-isoindol-5-yl)-2-(trifluoromethoxy)benzamide
CID 163427499
N-[2-(dimethylamino)-1-(3-methylphenyl)ethyl]-3-(1H-indazol-5-yl)benzamide
CID 163763298
N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 167592556
N-[2-amino-1-(3-methylphenyl)ethyl]-3-(7-methoxy-1H-isoindol-5-yl)benzamide
CID 163680039
2-amino-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]propanamide
CID 81360390
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
N-[2-(3H-isoindol-1-ylamino)ethyl]-3-methylbenzamide
CID 58727122

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The IUPAC name of N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide (CID 163439112) is N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide is CC1=NCc2ccc(-c3cccc(C(=O)NC(c4cccc(C)c4)C(C)(C)N)c3)cc21.
What is the InChIKey of N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The InChIKey is CNFFMSGKPJHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-17-7-5-9-21(13-17)25(27(3,4)28)30-26(31)22-10-6-8-19(14-22)20-11-12-23-16-29-18(2)24(23)15-20/h5-15,25H,16,28H2,1-4H3,(H,30,31).
What are the key properties of N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide has a molecular weight of 411.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide is sourced from PubChem (CID 163439112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).