5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol

C27H40Cl2N6O3 — CID 143398588

IUPAC5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol
SMILESC=CC(/C=N/OC)=N\N(CC(C)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)c1ncccc1Cl.CC.CO
InChIInChI=1S/C24H30Cl2N6O2.C2H6.CH4O/c1-7-19(13-28-34-6)31-32(23-21(26)9-8-10-27-23)14-17(5)30-22-16(4)11-18(25)12-20(22)24(33)29-15(2)3;2*1-2/h7-13,15,17,30H,1,14H2,2-6H3,(H,29,33);1-2H3;2H,1H3/b28-13+,31-19+;;
InChIKeyDQCDHKLIXJBSJR-ONPSWUQOSA-N
MW567.56 g/mol
LogP5.95
Rot. Bonds11

About 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol

5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol (PubChem CID 143398588) has the molecular formula C27H40Cl2N6O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol.

Molecular Properties

Compound Name5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol
PubChem CID143398588
Molecular FormulaC27H40Cl2N6O3
Molecular Weight567.56 g/mol
Exact Mass566.25
IUPAC Name5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol
SMILESC=CC(/C=N/OC)=N\N(CC(C)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)c1ncccc1Cl.CC.CO
InChIInChI=1S/C24H30Cl2N6O2.C2H6.CH4O/c1-7-19(13-28-34-6)31-32(23-21(26)9-8-10-27-23)14-17(5)30-22-16(4)11-18(25)12-20(22)24(33)29-15(2)3;2*1-2/h7-13,15,17,30H,1,14H2,2-6H3,(H,29,33);1-2H3;2H,1H3/b28-13+,31-19+;;
InChIKeyDQCDHKLIXJBSJR-ONPSWUQOSA-N
XLogP5.95
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol 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 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol?
The IUPAC name of 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol (CID 143398588) is 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol.
What is the SMILES notation for 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol?
The canonical SMILES for 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol is C=CC(/C=N/OC)=N\N(CC(C)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)c1ncccc1Cl.CC.CO.
What is the InChIKey of 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol?
The InChIKey is DQCDHKLIXJBSJR-ONPSWUQOSA-N. The full InChI is InChI=1S/C24H30Cl2N6O2.C2H6.CH4O/c1-7-19(13-28-34-6)31-32(23-21(26)9-8-10-27-23)14-17(5)30-22-16(4)11-18(25)12-20(22)24(33)29-15(2)3;2*1-2/h7-13,15,17,30H,1,14H2,2-6H3,(H,29,33);1-2H3;2H,1H3/b28-13+,31-19+;;.
What are the key properties of 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol?
5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol has a molecular weight of 567.56 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol is sourced from PubChem (CID 143398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).