2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C26H32N4O5 — CID 70091056

IUPAC2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCN1CCN(N=Cc2ccc(C(=O)Nc3ccc4c(c3)OC(CCO)C(CC(=O)O)C4)cc2)CC1
InChIInChI=1S/C26H32N4O5/c1-29-9-11-30(12-10-29)27-17-18-2-4-19(5-3-18)26(34)28-22-7-6-20-14-21(15-25(32)33)23(8-13-31)35-24(20)16-22/h2-7,16-17,21,23,31H,8-15H2,1H3,(H,28,34)(H,32,33)
InChIKeyIKJFEVQQTHUXLV-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 70091056) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID70091056
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCN1CCN(N=Cc2ccc(C(=O)Nc3ccc4c(c3)OC(CCO)C(CC(=O)O)C4)cc2)CC1
InChIInChI=1S/C26H32N4O5/c1-29-9-11-30(12-10-29)27-17-18-2-4-19(5-3-18)26(34)28-22-7-6-20-14-21(15-25(32)33)23(8-13-31)35-24(20)16-22/h2-7,16-17,21,23,31H,8-15H2,1H3,(H,28,34)(H,32,33)
InChIKeyIKJFEVQQTHUXLV-UHFFFAOYSA-N
XLogP2.30
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70078983
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075043
2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 151267832
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077513
2-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70076947
2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70074965
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 70091056) is 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is CN1CCN(N=Cc2ccc(C(=O)Nc3ccc4c(c3)OC(CCO)C(CC(=O)O)C4)cc2)CC1.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is IKJFEVQQTHUXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-29-9-11-30(12-10-29)27-17-18-2-4-19(5-3-18)26(34)28-22-7-6-20-14-21(15-25(32)33)23(8-13-31)35-24(20)16-22/h2-7,16-17,21,23,31H,8-15H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 70091056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).