N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide

C27H32ClN5O5 — CID 89128811

IUPACN-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
SMILESCNc1cccc(OCCN(CCOC)C(=O)CO)c1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C27H32ClN5O5/c1-30-22-7-5-8-24(37-15-13-33(12-14-36-2)25(35)17-34)26(22)27(29)32-19-9-10-23(21(28)16-19)38-18-20-6-3-4-11-31-20/h3-11,16,30,34H,12-15,17-18H2,1-2H3,(H2,29,32)
InChIKeyQLOGACJLQUJQSV-UHFFFAOYSA-N
MW542.04 g/mol
LogP3.24
Rot. Bonds14

About N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide

N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide (PubChem CID 89128811) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
PubChem CID89128811
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC NameN-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
SMILESCNc1cccc(OCCN(CCOC)C(=O)CO)c1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C27H32ClN5O5/c1-30-22-7-5-8-24(37-15-13-33(12-14-36-2)25(35)17-34)26(22)27(29)32-19-9-10-23(21(28)16-19)38-18-20-6-3-4-11-31-20/h3-11,16,30,34H,12-15,17-18H2,1-2H3,(H2,29,32)
InChIKeyQLOGACJLQUJQSV-UHFFFAOYSA-N
XLogP3.24
TPSA131.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide 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 N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide (CID 89128811) is N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide is CNc1cccc(OCCN(CCOC)C(=O)CO)c1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The InChIKey is QLOGACJLQUJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-30-22-7-5-8-24(37-15-13-33(12-14-36-2)25(35)17-34)26(22)27(29)32-19-9-10-23(21(28)16-19)38-18-20-6-3-4-11-31-20/h3-11,16,30,34H,12-15,17-18H2,1-2H3,(H2,29,32).
What are the key properties of N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide has a molecular weight of 542.04 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 89128811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).