2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene

C22H32N4O2 — CID 176990240

IUPAC2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
SMILESC=CC.CNc1ncccc1NCCCNCCc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H26N4O2.C3H6/c1-20-19-17(7-3-10-23-19)22-11-4-9-21-12-8-15-5-2-6-16(13-15)14-18(24)25;1-3-2/h2-3,5-7,10,13,21-22H,4,8-9,11-12,14H2,1H3,(H,20,23)(H,24,25);3H,1H2,2H3
InChIKeyWNWJWYIRIJQZFE-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.58
Rot. Bonds11

About 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene

2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene (PubChem CID 176990240) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene.

Molecular Properties

Compound Name2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
PubChem CID176990240
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
SMILESC=CC.CNc1ncccc1NCCCNCCc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H26N4O2.C3H6/c1-20-19-17(7-3-10-23-19)22-11-4-9-21-12-8-15-5-2-6-16(13-15)14-18(24)25;1-3-2/h2-3,5-7,10,13,21-22H,4,8-9,11-12,14H2,1H3,(H,20,23)(H,24,25);3H,1H2,2H3
InChIKeyWNWJWYIRIJQZFE-UHFFFAOYSA-N
XLogP3.58
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene 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

benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
CID 176990253
2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 177174653
2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
CID 176990182
fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991351
2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
CID 176990521
N-[2-(3-methoxyphenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 107856315
2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 60654935
2-[3-(2-aminoethyl)phenyl]acetic acid
CID 18403500
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
CID 176990329
2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxamide
CID 62315021
2-(3-benzylphenyl)acetic acid
CID 22590987
(2E)-2-hydroxyimino-N-[3-[3-(2-phenylethylamino)propylamino]propyl]acetamide
CID 75538776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The IUPAC name of 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene (CID 176990240) is 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene.
What is the SMILES notation for 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The canonical SMILES for 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene is C=CC.CNc1ncccc1NCCCNCCc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
The InChIKey is WNWJWYIRIJQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C3H6/c1-20-19-17(7-3-10-23-19)22-11-4-9-21-12-8-15-5-2-6-16(13-15)14-18(24)25;1-3-2/h2-3,5-7,10,13,21-22H,4,8-9,11-12,14H2,1H3,(H,20,23)(H,24,25);3H,1H2,2H3.
What are the key properties of 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene?
2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene has a molecular weight of 384.52 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene is sourced from PubChem (CID 176990240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).