2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C32H36N4O3 — CID 70077513

IUPAC2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2cc(NC(=O)c3ccc(C=NN4CCN(c5ccccc5)CC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C32H36N4O3/c1-2-29-26(20-31(37)38)13-12-24-14-15-27(21-30(24)29)34-32(39)25-10-8-23(9-11-25)22-33-36-18-16-35(17-19-36)28-6-4-3-5-7-28/h3-11,14-15,21-22,26,29H,2,12-13,16-20H2,1H3,(H,34,39)(H,37,38)
InChIKeyBHFUWFBTMNWIDC-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.63
Rot. Bonds8

About 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70077513) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70077513
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2cc(NC(=O)c3ccc(C=NN4CCN(c5ccccc5)CC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C32H36N4O3/c1-2-29-26(20-31(37)38)13-12-24-14-15-27(21-30(24)29)34-32(39)25-10-8-23(9-11-25)22-33-36-18-16-35(17-19-36)28-6-4-3-5-7-28/h3-11,14-15,21-22,26,29H,2,12-13,16-20H2,1H3,(H,34,39)(H,37,38)
InChIKeyBHFUWFBTMNWIDC-UHFFFAOYSA-N
XLogP5.63
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70074965
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077997
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70091056
2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70077173
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70077513) is 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is CCC1c2cc(NC(=O)c3ccc(C=NN4CCN(c5ccccc5)CC4)cc3)ccc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is BHFUWFBTMNWIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-2-29-26(20-31(37)38)13-12-24-14-15-27(21-30(24)29)34-32(39)25-10-8-23(9-11-25)22-33-36-18-16-35(17-19-36)28-6-4-3-5-7-28/h3-11,14-15,21-22,26,29H,2,12-13,16-20H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 524.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70077513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).