(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide

C31H44ClN5O7 — CID 170719144

IUPAC(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide
SMILESC#CCOCCOCCOCCOCCOc1ccc(C2CN(C(=N/CCl)/C(=C/N)C(/N=C)=N/C3CCC(CO)O3)C2)cc1
InChIInChI=1S/C31H44ClN5O7/c1-3-10-39-11-12-40-13-14-41-15-16-42-17-18-43-26-6-4-24(5-7-26)25-20-37(21-25)31(35-23-32)28(19-33)30(34-2)36-29-9-8-27(22-38)44-29/h1,4-7,19,25,27,29,38H,2,8-18,20-23,33H2/b28-19+,35-31+,36-30-
InChIKeyNFZUNIZNTFPNSL-PPJPTHPSSA-N
MW634.17 g/mol
LogP2.20
Rot. Bonds20

About (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide

(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide (PubChem CID 170719144) has the molecular formula C31H44ClN5O7 and a molecular weight of 634.17 g/mol. Its IUPAC name is (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide
PubChem CID170719144
Molecular FormulaC31H44ClN5O7
Molecular Weight634.17 g/mol
Exact Mass633.29
IUPAC Name(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide
SMILESC#CCOCCOCCOCCOCCOc1ccc(C2CN(C(=N/CCl)/C(=C/N)C(/N=C)=N/C3CCC(CO)O3)C2)cc1
InChIInChI=1S/C31H44ClN5O7/c1-3-10-39-11-12-40-13-14-41-15-16-42-17-18-43-26-6-4-24(5-7-26)25-20-37(21-25)31(35-23-32)28(19-33)30(34-2)36-29-9-8-27(22-38)44-29/h1,4-7,19,25,27,29,38H,2,8-18,20-23,33H2/b28-19+,35-31+,36-30-
InChIKeyNFZUNIZNTFPNSL-PPJPTHPSSA-N
XLogP2.20
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide 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 (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide (CID 170719144) is (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide is C#CCOCCOCCOCCOCCOc1ccc(C2CN(C(=N/CCl)/C(=C/N)C(/N=C)=N/C3CCC(CO)O3)C2)cc1.
What is the InChIKey of (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide?
The InChIKey is NFZUNIZNTFPNSL-PPJPTHPSSA-N. The full InChI is InChI=1S/C31H44ClN5O7/c1-3-10-39-11-12-40-13-14-41-15-16-42-17-18-43-26-6-4-24(5-7-26)25-20-37(21-25)31(35-23-32)28(19-33)30(34-2)36-29-9-8-27(22-38)44-29/h1,4-7,19,25,27,29,38H,2,8-18,20-23,33H2/b28-19+,35-31+,36-30-.
What are the key properties of (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide?
(E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide has a molecular weight of 634.17 g/mol, XLogP of 2.20, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[(E)-N-(chloromethyl)-C-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]carbonimidoyl]-N'-[5-(hydroxymethyl)oxolan-2-yl]-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 170719144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).