2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid

C20H23N3O4 — CID 70028053

IUPAC2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C20H23N3O4/c1-3-16(18(19(24)25)20(26)27)23(4-2)15-10-11-17(22-13-15)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySODZXNHEQJWVSU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.35
Rot. Bonds9

About 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid

2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid (PubChem CID 70028053) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid
PubChem CID70028053
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C20H23N3O4/c1-3-16(18(19(24)25)20(26)27)23(4-2)15-10-11-17(22-13-15)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySODZXNHEQJWVSU-UHFFFAOYSA-N
XLogP3.35
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
CID 70030493
N-[6-(benzylamino)-3-pyridinyl]propanamide
CID 110178661
N-benzyl-5-ethylpyridin-2-amine
CID 53404811
5-[(4-chlorophenyl)methylamino]-N-ethyl-N-phenylpyrazine-2-carboxamide
CID 109282125
N-ethyl-5-[(4-fluorophenyl)methylamino]-N-phenylpyrazine-2-carboxamide
CID 109281723
5-(benzylamino)-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109188045
6-(benzylamino)-N-ethyl-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109117833
N-ethyl-N-phenyl-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160792
N-benzyl-5-phenylpyridin-2-amine
CID 24949412
[6-(benzylamino)-3-pyridinyl]boronic acid
CID 118734755
6-(benzylamino)pyridine-3-carboxylic acid;methyl 6-(benzylamino)pyridine-3-carboxylate;methyl 6-fluoropyridine-3-carboxylate
CID 159277489
5-(benzylamino)-N-[4-(diethylamino)phenyl]pyridine-2-carboxamide
CID 109188091

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid?
The IUPAC name of 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid (CID 70028053) is 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid?
The canonical SMILES for 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)N(CC)c1ccc(NCc2ccccc2)nc1.
What is the InChIKey of 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid?
The InChIKey is SODZXNHEQJWVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-16(18(19(24)25)20(26)27)23(4-2)15-10-11-17(22-13-15)21-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,22)(H,24,25)(H,26,27).
What are the key properties of 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid?
2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid has a molecular weight of 369.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid is sourced from PubChem (CID 70028053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).