N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide

C22H31N5O — CID 111191478

IUPACN-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1ccccn1
InChIInChI=1S/C22H31N5O/c1-4-17(3)27-21(28)19-11-9-18(10-12-19)16-26-22(23-5-2)25-15-13-20-8-6-7-14-24-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,28)(H2,23,25,26)
InChIKeyMUAMPNLNGMMVNP-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.91
Rot. Bonds9

About N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide

N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111191478) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
PubChem CID111191478
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1ccccn1
InChIInChI=1S/C22H31N5O/c1-4-17(3)27-21(28)19-11-9-18(10-12-19)16-26-22(23-5-2)25-15-13-20-8-6-7-14-24-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,28)(H2,23,25,26)
InChIKeyMUAMPNLNGMMVNP-UHFFFAOYSA-N
XLogP2.91
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.91
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-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111192051
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192875
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide (CID 111191478) is N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1ccccn1.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is MUAMPNLNGMMVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-17(3)27-21(28)19-11-9-18(10-12-19)16-26-22(23-5-2)25-15-13-20-8-6-7-14-24-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,28)(H2,23,25,26).
What are the key properties of N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 381.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111191478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).