N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide

C28H39N3O — CID 145300269

IUPACN-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC1c2cc(N3CCN(C)CC3)ccc2[C@H](CCN(C)C(=O)CCc2ccccc2)C1C
InChIInChI=1S/C28H39N3O/c1-21-22(2)27-20-24(31-18-16-29(3)17-19-31)11-12-26(27)25(21)14-15-30(4)28(32)13-10-23-8-6-5-7-9-23/h5-9,11-12,20-22,25H,10,13-19H2,1-4H3/t21?,22?,25-/m1/s1
InChIKeyFBAOPNNFRKBKNK-XUNZJTMSSA-N
MW433.64 g/mol
LogP4.76
Rot. Bonds7

About N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide

N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide (PubChem CID 145300269) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide
PubChem CID145300269
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC NameN-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC1c2cc(N3CCN(C)CC3)ccc2[C@H](CCN(C)C(=O)CCc2ccccc2)C1C
InChIInChI=1S/C28H39N3O/c1-21-22(2)27-20-24(31-18-16-29(3)17-19-31)11-12-26(27)25(21)14-15-30(4)28(32)13-10-23-8-6-5-7-9-23/h5-9,11-12,20-22,25H,10,13-19H2,1-4H3/t21?,22?,25-/m1/s1
InChIKeyFBAOPNNFRKBKNK-XUNZJTMSSA-N
XLogP4.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-[(1R)-2,3-dimethyl-5-[4-(4-phenylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methylcarbamate
CID 145300220
prop-2-enyl N-methyl-N-[2-[(3R)-3-methyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
CID 145300241
propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate
CID 138464733
3-(3-aminophenyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 63234884
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
1-[(2R)-2-[6-methyl-4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92619780
N-benzyl-N-methyl-2-[(1S,3R)-3-methyl-5-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethanamine
CID 146199887
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
CID 167537986
N-(5-chloropentyl)-N-methyl-3-phenylpropanamide
CID 107205755

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide (CID 145300269) is N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide is CC1c2cc(N3CCN(C)CC3)ccc2[C@H](CCN(C)C(=O)CCc2ccccc2)C1C.
What is the InChIKey of N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is FBAOPNNFRKBKNK-XUNZJTMSSA-N. The full InChI is InChI=1S/C28H39N3O/c1-21-22(2)27-20-24(31-18-16-29(3)17-19-31)11-12-26(27)25(21)14-15-30(4)28(32)13-10-23-8-6-5-7-9-23/h5-9,11-12,20-22,25H,10,13-19H2,1-4H3/t21?,22?,25-/m1/s1.
What are the key properties of N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide?
N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 433.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-2,3-dimethyl-5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 145300269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).