N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide

C22H37N5O2 — CID 111942345

IUPACN-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H37N5O2/c1-7-23-21(24-14-13-19(28)27(8-2)9-3)25-16-17-11-10-12-18(15-17)20(29)26-22(4,5)6/h10-12,15H,7-9,13-14,16H2,1-6H3,(H,26,29)(H2,23,24,25)
InChIKeyNCQCYPORJMDUTK-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.53
Rot. Bonds9

About N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide

N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111942345) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111942345
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC NameN-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H37N5O2/c1-7-23-21(24-14-13-19(28)27(8-2)9-3)25-16-17-11-10-12-18(15-17)20(29)26-22(4,5)6/h10-12,15H,7-9,13-14,16H2,1-6H3,(H,26,29)(H2,23,24,25)
InChIKeyNCQCYPORJMDUTK-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.53
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'}

Analyze N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
N-tert-butyl-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652873
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
N-tert-butyl-3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111393343
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide (CID 111942345) is N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCC(=O)N(CC)CC.
What is the InChIKey of N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is NCQCYPORJMDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-7-23-21(24-14-13-19(28)27(8-2)9-3)25-16-17-11-10-12-18(15-17)20(29)26-22(4,5)6/h10-12,15H,7-9,13-14,16H2,1-6H3,(H,26,29)(H2,23,24,25).
What are the key properties of N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 403.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111942345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).