N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C19H29IN6O — CID 111955606

IUPACN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2ccnn2C)c1.I
InChIInChI=1S/C19H28N6O.HI/c1-4-7-18(26)24-16-9-6-8-15(12-16)13-21-19(20-5-2)22-14-17-10-11-23-25(17)3;/h6,8-12H,4-5,7,13-14H2,1-3H3,(H,24,26)(H2,20,21,22);1H
InChIKeyRGBJHMCQEXXSNL-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.03
Rot. Bonds8

About N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111955606) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111955606
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC NameN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2ccnn2C)c1.I
InChIInChI=1S/C19H28N6O.HI/c1-4-7-18(26)24-16-9-6-8-15(12-16)13-21-19(20-5-2)22-14-17-10-11-23-25(17)3;/h6,8-12H,4-5,7,13-14H2,1-3H3,(H,24,26)(H2,20,21,22);1H
InChIKeyRGBJHMCQEXXSNL-UHFFFAOYSA-N
XLogP3.03
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.03
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-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111955960
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 109430548
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111898969
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955974
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-(3-ethylphenyl)-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111956198
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111954643

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111955606) is N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCc2ccnn2C)c1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is RGBJHMCQEXXSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-4-7-18(26)24-16-9-6-8-15(12-16)13-21-19(20-5-2)22-14-17-10-11-23-25(17)3;/h6,8-12H,4-5,7,13-14H2,1-3H3,(H,24,26)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111955606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).