3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C22H38N6O2 — CID 111009579

IUPAC3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H38N6O2/c1-7-23-22(27(6)17-20(29)28(8-2)9-3)25-16-18-11-10-12-19(15-18)21(30)24-13-14-26(4)5/h10-12,15H,7-9,13-14,16-17H2,1-6H3,(H,23,25)(H,24,30)
InChIKeyKNRYYWIFQYNGLM-UHFFFAOYSA-N
MW418.59 g/mol
LogP1.24
Rot. Bonds11

About 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 111009579) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID111009579
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H38N6O2/c1-7-23-22(27(6)17-20(29)28(8-2)9-3)25-16-18-11-10-12-19(15-18)21(30)24-13-14-26(4)5/h10-12,15H,7-9,13-14,16-17H2,1-6H3,(H,23,25)(H,24,30)
InChIKeyKNRYYWIFQYNGLM-UHFFFAOYSA-N
XLogP1.24
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282657
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282656
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111010263
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 111009579) is 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is KNRYYWIFQYNGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-7-23-22(27(6)17-20(29)28(8-2)9-3)25-16-18-11-10-12-19(15-18)21(30)24-13-14-26(4)5/h10-12,15H,7-9,13-14,16-17H2,1-6H3,(H,23,25)(H,24,30).
What are the key properties of 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 418.59 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 111009579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).