N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

C23H30F2N4O3 — CID 109495031

IUPACN-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C23H30F2N4O3/c1-3-6-21(31)29-18-8-5-7-16(13-18)14-27-23(26-4-2)28-15-20(30)17-9-11-19(12-10-17)32-22(24)25/h5,7-13,20,22,30H,3-4,6,14-15H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyPMOMIIKGMZEPSC-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.82
Rot. Bonds11

About N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 109495031) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID109495031
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC NameN-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C23H30F2N4O3/c1-3-6-21(31)29-18-8-5-7-16(13-18)14-27-23(26-4-2)28-15-20(30)17-9-11-19(12-10-17)32-22(24)25/h5,7-13,20,22,30H,3-4,6,14-15H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyPMOMIIKGMZEPSC-UHFFFAOYSA-N
XLogP3.82
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109495672
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111702148
N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 109495376
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine
CID 109494621
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 109494837

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (CID 109495031) is N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is PMOMIIKGMZEPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-3-6-21(31)29-18-8-5-7-16(13-18)14-27-23(26-4-2)28-15-20(30)17-9-11-19(12-10-17)32-22(24)25/h5,7-13,20,22,30H,3-4,6,14-15H2,1-2H3,(H,29,31)(H2,26,27,28).
What are the key properties of N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 448.51 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 109495031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).