N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C20H30IN5O2 — CID 109430548

IUPACN-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C20H29N5O2.HI/c1-5-8-18(26)25-17-10-7-9-16(11-17)12-22-20(21-6-2)23-13-19-24-14(3)15(4)27-19;/h7,9-11H,5-6,8,12-13H2,1-4H3,(H,25,26)(H2,21,22,23);1H
InChIKeyDMSIKVPRIJQPGU-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.90
Rot. Bonds8

About N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 109430548) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID109430548
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC NameN-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C20H29N5O2.HI/c1-5-8-18(26)25-17-10-7-9-16(11-17)12-22-20(21-6-2)23-13-19-24-14(3)15(4)27-19;/h7,9-11H,5-6,8,12-13H2,1-4H3,(H,25,26)(H2,21,22,23);1H
InChIKeyDMSIKVPRIJQPGU-UHFFFAOYSA-N
XLogP3.90
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109430428
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111898969
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109428672
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111955606
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
N-[4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 109430013
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 109430548) is N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I.
What is the InChIKey of N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is DMSIKVPRIJQPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-5-8-18(26)25-17-10-7-9-16(11-17)12-22-20(21-6-2)23-13-19-24-14(3)15(4)27-19;/h7,9-11H,5-6,8,12-13H2,1-4H3,(H,25,26)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 109430548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).