N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C19H26IN5O — CID 75532951

IUPACN-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\N)NCCc2ccccn2)cc1.I
InChIInChI=1S/C19H25N5O.HI/c1-2-5-18(25)24-17-9-7-15(8-10-17)14-23-19(20)22-13-11-16-6-3-4-12-21-16;/h3-4,6-10,12H,2,5,11,13-14H2,1H3,(H,24,25)(H3,20,22,23);1H
InChIKeyWCHIFIQOOQLMQZ-UHFFFAOYSA-N
MW467.36 g/mol
LogP3.09
Rot. Bonds8

About N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 75532951) has the molecular formula C19H26IN5O and a molecular weight of 467.36 g/mol. Its IUPAC name is N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID75532951
Molecular FormulaC19H26IN5O
Molecular Weight467.36 g/mol
Exact Mass467.12
IUPAC NameN-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\N)NCCc2ccccn2)cc1.I
InChIInChI=1S/C19H25N5O.HI/c1-2-5-18(25)24-17-9-7-15(8-10-17)14-23-19(20)22-13-11-16-6-3-4-12-21-16;/h3-4,6-10,12H,2,5,11,13-14H2,1H3,(H,24,25)(H3,20,22,23);1H
InChIKeyWCHIFIQOOQLMQZ-UHFFFAOYSA-N
XLogP3.09
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-propylacetamide
CID 111032170
N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077683
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111061551
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 111859531
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
2-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111037288
N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061536
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 75532951) is N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\N)NCCc2ccccn2)cc1.I.
What is the InChIKey of N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is WCHIFIQOOQLMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.HI/c1-2-5-18(25)24-17-9-7-15(8-10-17)14-23-19(20)22-13-11-16-6-3-4-12-21-16;/h3-4,6-10,12H,2,5,11,13-14H2,1H3,(H,24,25)(H3,20,22,23);1H.
What are the key properties of N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 467.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 75532951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).