2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid

C24H41Cl2N3O4 — CID 3042773

IUPAC2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid
SMILESCCCCCCCCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C22H34Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-21(27)25-20(22(28)29)17-18-9-11-19(12-10-18)26(15-13-23)16-14-24;3-1-2-4/h9-12,20H,2-8,13-17H2,1H3,(H,25,27)(H,28,29);4H,1-3H2
InChIKeyGYYWXBXKNQGXJT-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.77
Rot. Bonds17

About 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid

2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid (PubChem CID 3042773) has the molecular formula C24H41Cl2N3O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid
PubChem CID3042773
Molecular FormulaC24H41Cl2N3O4
Molecular Weight506.52 g/mol
Exact Mass505.25
IUPAC Name2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid
SMILESCCCCCCCCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C22H34Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-21(27)25-20(22(28)29)17-18-9-11-19(12-10-18)26(15-13-23)16-14-24;3-1-2-4/h9-12,20H,2-8,13-17H2,1H3,(H,25,27)(H,28,29);4H,1-3H2
InChIKeyGYYWXBXKNQGXJT-UHFFFAOYSA-N
XLogP3.77
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid?
The IUPAC name of 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid (CID 3042773) is 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid.
What is the SMILES notation for 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid?
The canonical SMILES for 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid is CCCCCCCCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid?
The InChIKey is GYYWXBXKNQGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-21(27)25-20(22(28)29)17-18-9-11-19(12-10-18)26(15-13-23)16-14-24;3-1-2-4/h9-12,20H,2-8,13-17H2,1H3,(H,25,27)(H,28,29);4H,1-3H2.
What are the key properties of 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid?
2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid has a molecular weight of 506.52 g/mol, XLogP of 3.77, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid is sourced from PubChem (CID 3042773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).