2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C25H30N4O3 — CID 70089085

IUPAC2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(/c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)O)C3)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H30N4O3/c1-28-10-12-29(13-11-28)24(26)18-6-8-22(9-7-18)27-25(32)21-5-4-19-14-17(15-23(30)31)2-3-20(19)16-21/h4-9,16-17,26H,2-3,10-15H2,1H3,(H,27,32)(H,30,31)/b26-24-
InChIKeyIXCSSFQJXGVVEZ-LCUIJRPUSA-N
MW434.54 g/mol
LogP3.09
Rot. Bonds5

About 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70089085) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70089085
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(/c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)O)C3)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H30N4O3/c1-28-10-12-29(13-11-28)24(26)18-6-8-22(9-7-18)27-25(32)21-5-4-19-14-17(15-23(30)31)2-3-20(19)16-21/h4-9,16-17,26H,2-3,10-15H2,1H3,(H,27,32)(H,30,31)/b26-24-
InChIKeyIXCSSFQJXGVVEZ-LCUIJRPUSA-N
XLogP3.09
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.09
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

2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22118655
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[7-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 10786753
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[6-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70078038
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methylpiperazine-1-carboximidoyl)benzamide
CID 58614840
N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
CID 157192088
2-[6-[[4-[N'-(pyridin-3-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70078790
(4-methylphenyl)-(4-methylpiperazin-1-yl)methanimine
CID 63179139
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 19048788

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70089085) is 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is [H]/N=C(/c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)O)C3)cc1)N1CCN(C)CC1.
What is the InChIKey of 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is IXCSSFQJXGVVEZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-28-10-12-29(13-11-28)24(26)18-6-8-22(9-7-18)27-25(32)21-5-4-19-14-17(15-23(30)31)2-3-20(19)16-21/h4-9,16-17,26H,2-3,10-15H2,1H3,(H,27,32)(H,30,31)/b26-24-.
What are the key properties of 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 434.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-methylpiperazine-1-carboximidoyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70089085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).