2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid

C21H36N4O2 — CID 158695434

IUPAC2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(c2ccc(C)cc2)N(C)C)CC1
InChIInChI=1S/C21H36N4O2/c1-5-23-10-12-24(14-15-25(13-11-23)17-21(26)27)16-20(22(3)4)19-8-6-18(2)7-9-19/h6-9,20H,5,10-17H2,1-4H3,(H,26,27)
InChIKeyPTHLWJYDVQPNAM-UHFFFAOYSA-N
MW376.55 g/mol
LogP1.62
Rot. Bonds7

About 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 158695434) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid
PubChem CID158695434
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(c2ccc(C)cc2)N(C)C)CC1
InChIInChI=1S/C21H36N4O2/c1-5-23-10-12-24(14-15-25(13-11-23)17-21(26)27)16-20(22(3)4)19-8-6-18(2)7-9-19/h6-9,20H,5,10-17H2,1-4H3,(H,26,27)
InChIKeyPTHLWJYDVQPNAM-UHFFFAOYSA-N
XLogP1.62
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
2-(4-ethylpiperazin-1-yl)-N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 99991788
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20617712
2-[7-ethyl-4-methyl-10-[2-[[(2R)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91161077
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
2-(dimethylamino)-N-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 72845654
(2S)-2-(dimethylamino)-N-[[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 97110124

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid (CID 158695434) is 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(c2ccc(C)cc2)N(C)C)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is PTHLWJYDVQPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-23-10-12-24(14-15-25(13-11-23)17-21(26)27)16-20(22(3)4)19-8-6-18(2)7-9-19/h6-9,20H,5,10-17H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 376.55 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-7-ethyl-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 158695434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).