1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene

C37H55N5O — CID 143412430

IUPAC1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene
SMILESC[C@@H](N)CN1CCN(C(=O)Cc2ccc3ccccc3c2)C[C@@H]1CCCNC1CCCCC1N.Cc1ccc(C)c(C)c1
InChIInChI=1S/C28H43N5O.C9H12/c1-21(29)19-32-15-16-33(20-25(32)9-6-14-31-27-11-5-4-10-26(27)30)28(34)18-22-12-13-23-7-2-3-8-24(23)17-22;1-7-4-5-8(2)9(3)6-7/h2-3,7-8,12-13,17,21,25-27,31H,4-6,9-11,14-16,18-20,29-30H2,1H3;4-6H,1-3H3/t21-,25+,26?,27?;/m1./s1
InChIKeyWTJWMXOQDQIFGK-MRBJVRTGSA-N
MW585.88 g/mol
LogP5.49
Rot. Bonds9

About 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene

1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene (PubChem CID 143412430) has the molecular formula C37H55N5O and a molecular weight of 585.88 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene
PubChem CID143412430
Molecular FormulaC37H55N5O
Molecular Weight585.88 g/mol
Exact Mass585.44
IUPAC Name1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene
SMILESC[C@@H](N)CN1CCN(C(=O)Cc2ccc3ccccc3c2)C[C@@H]1CCCNC1CCCCC1N.Cc1ccc(C)c(C)c1
InChIInChI=1S/C28H43N5O.C9H12/c1-21(29)19-32-15-16-33(20-25(32)9-6-14-31-27-11-5-4-10-26(27)30)28(34)18-22-12-13-23-7-2-3-8-24(23)17-22;1-7-4-5-8(2)9(3)6-7/h2-3,7-8,12-13,17,21,25-27,31H,4-6,9-11,14-16,18-20,29-30H2,1H3;4-6H,1-3H3/t21-,25+,26?,27?;/m1./s1
InChIKeyWTJWMXOQDQIFGK-MRBJVRTGSA-N
XLogP5.49
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.88
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-methylpiperazin-1-yl]-2-naphthalen-2-ylethanone
CID 15980701
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(2,4-dimethylphenyl)propyl]-5-(cyclohexylmethyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 12000999
N-[(1R,2R)-2-aminocyclohexyl]-2-(3,4-dimethylphenyl)acetamide
CID 94471268
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
1-(4-acetylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 51161828
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
1-(2-naphthalen-2-ylacetyl)pyrrolidine-3-sulfonamide
CID 154738536

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene?
The IUPAC name of 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene (CID 143412430) is 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene.
What is the SMILES notation for 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene?
The canonical SMILES for 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene is C[C@@H](N)CN1CCN(C(=O)Cc2ccc3ccccc3c2)C[C@@H]1CCCNC1CCCCC1N.Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene?
The InChIKey is WTJWMXOQDQIFGK-MRBJVRTGSA-N. The full InChI is InChI=1S/C28H43N5O.C9H12/c1-21(29)19-32-15-16-33(20-25(32)9-6-14-31-27-11-5-4-10-26(27)30)28(34)18-22-12-13-23-7-2-3-8-24(23)17-22;1-7-4-5-8(2)9(3)6-7/h2-3,7-8,12-13,17,21,25-27,31H,4-6,9-11,14-16,18-20,29-30H2,1H3;4-6H,1-3H3/t21-,25+,26?,27?;/m1./s1.
What are the key properties of 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene?
1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene has a molecular weight of 585.88 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[(2-aminocyclohexyl)amino]propyl]-4-[(2R)-2-aminopropyl]piperazin-1-yl]-2-naphthalen-2-ylethanone;1,2,4-trimethylbenzene is sourced from PubChem (CID 143412430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).