2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid

C21H26N4O2 — CID 70061302

IUPAC2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC(C)N(CC(=O)O)C(C)C3)cc2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-11-24(12-15(2)25(14)13-20(26)27)19-9-7-17(8-10-19)16-3-5-18(6-4-16)21(22)23/h3-10,14-15H,11-13H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeySEFWGECVNSSUOU-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.62
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid

2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid (PubChem CID 70061302) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
PubChem CID70061302
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC(C)N(CC(=O)O)C(C)C3)cc2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-11-24(12-15(2)25(14)13-20(26)27)19-9-7-17(8-10-19)16-3-5-18(6-4-16)21(22)23/h3-10,14-15H,11-13H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeySEFWGECVNSSUOU-UHFFFAOYSA-N
XLogP2.62
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 43188175
4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
CID 90033167
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 81465244
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
ethane;4-phenylbenzenecarboximidamide
CID 91221015
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
CID 22098544
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-methylpyrrolidin-3-yl]acetic acid
CID 57136944
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid (CID 70061302) is 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CC(C)N(CC(=O)O)C(C)C3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is SEFWGECVNSSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-11-24(12-15(2)25(14)13-20(26)27)19-9-7-17(8-10-19)16-3-5-18(6-4-16)21(22)23/h3-10,14-15H,11-13H2,1-2H3,(H3,22,23)(H,26,27).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 366.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 70061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).