2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid

C23H25ClN4O5 — CID 175403103

IUPAC2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
SMILESCOc1cc2ncnc(Nc3ccc(CC(NC(C)=O)C(=O)O)cc3)c2cc1OCCCCl
InChIInChI=1S/C23H25ClN4O5/c1-14(29)27-19(23(30)31)10-15-4-6-16(7-5-15)28-22-17-11-21(33-9-3-8-24)20(32-2)12-18(17)25-13-26-22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,29)(H,30,31)(H,25,26,28)
InChIKeyUZQILGZKHQZISB-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.52
Rot. Bonds11

About 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid

2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid (PubChem CID 175403103) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
PubChem CID175403103
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
SMILESCOc1cc2ncnc(Nc3ccc(CC(NC(C)=O)C(=O)O)cc3)c2cc1OCCCCl
InChIInChI=1S/C23H25ClN4O5/c1-14(29)27-19(23(30)31)10-15-4-6-16(7-5-15)28-22-17-11-21(33-9-3-8-24)20(32-2)12-18(17)25-13-26-22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,29)(H,30,31)(H,25,26,28)
InChIKeyUZQILGZKHQZISB-UHFFFAOYSA-N
XLogP3.52
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
2-amino-6-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]hexanoic acid
CID 11441241
7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine
CID 163762319
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate
CID 162518025
N-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexyl]propanamide
CID 59770632
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
CID 68983330
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
CID 21002993
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 57447230

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid (CID 175403103) is 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid is COc1cc2ncnc(Nc3ccc(CC(NC(C)=O)C(=O)O)cc3)c2cc1OCCCCl.
What is the InChIKey of 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is UZQILGZKHQZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-14(29)27-19(23(30)31)10-15-4-6-16(7-5-15)28-22-17-11-21(33-9-3-8-24)20(32-2)12-18(17)25-13-26-22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,29)(H,30,31)(H,25,26,28).
What are the key properties of 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid?
2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 472.93 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 175403103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).