N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

C20H27N5O — CID 111077683

IUPACN-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(C/N=C(\N)NCCc2ccccn2)c1
InChIInChI=1S/C20H27N5O/c1-15(2)12-19(26)25-18-8-5-6-16(13-18)14-24-20(21)23-11-9-17-7-3-4-10-22-17/h3-8,10,13,15H,9,11-12,14H2,1-2H3,(H,25,26)(H3,21,23,24)
InChIKeyWGHQZEQMUPVKJS-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.71
Rot. Bonds8

About N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111077683) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111077683
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(C/N=C(\N)NCCc2ccccn2)c1
InChIInChI=1S/C20H27N5O/c1-15(2)12-19(26)25-18-8-5-6-16(13-18)14-24-20(21)23-11-9-17-7-3-4-10-22-17/h3-8,10,13,15H,9,11-12,14H2,1-2H3,(H,25,26)(H3,21,23,24)
InChIKeyWGHQZEQMUPVKJS-UHFFFAOYSA-N
XLogP2.71
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.71
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'}

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Related Compounds

N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 75532951
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111934743
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111585571
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
2-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-propylacetamide
CID 111032170

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 111077683) is N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cccc(C/N=C(\N)NCCc2ccccn2)c1.
What is the InChIKey of N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is WGHQZEQMUPVKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15(2)12-19(26)25-18-8-5-6-16(13-18)14-24-20(21)23-11-9-17-7-3-4-10-22-17/h3-8,10,13,15H,9,11-12,14H2,1-2H3,(H,25,26)(H3,21,23,24).
What are the key properties of N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 353.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111077683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).