4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C20H35N5O — CID 111247485

IUPAC4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H35N5O/c1-7-22-20(23-12-13-25(15(2)3)16(4)5)24-14-17-8-10-18(11-9-17)19(26)21-6/h8-11,15-16H,7,12-14H2,1-6H3,(H,21,26)(H2,22,23,24)
InChIKeyXKAOGYKQKPDEFZ-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.22
Rot. Bonds9

About 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111247485) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111247485
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H35N5O/c1-7-22-20(23-12-13-25(15(2)3)16(4)5)24-14-17-8-10-18(11-9-17)19(26)21-6/h8-11,15-16H,7,12-14H2,1-6H3,(H,21,26)(H2,22,23,24)
InChIKeyXKAOGYKQKPDEFZ-UHFFFAOYSA-N
XLogP2.22
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.22
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

4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110939084
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
methyl N-[4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111248817
4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109472168
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111246852
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
4-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111649470
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877

Frequently Asked Questions

What is the IUPAC name of 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111247485) is 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is XKAOGYKQKPDEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-7-22-20(23-12-13-25(15(2)3)16(4)5)24-14-17-8-10-18(11-9-17)19(26)21-6/h8-11,15-16H,7,12-14H2,1-6H3,(H,21,26)(H2,22,23,24).
What are the key properties of 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 361.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111247485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).