3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide

C18H30N4O — CID 111179415

IUPAC3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)C)c1
InChIInChI=1S/C18H30N4O/c1-5-10-20-17(23)16-9-7-8-15(11-16)13-22-18(19-6-2)21-12-14(3)4/h7-9,11,14H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyAYGQREXOKJSWAK-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.54
Rot. Bonds8

About 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111179415) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111179415
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)C)c1
InChIInChI=1S/C18H30N4O/c1-5-10-20-17(23)16-9-7-8-15(11-16)13-22-18(19-6-2)21-12-14(3)4/h7-9,11,14H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyAYGQREXOKJSWAK-UHFFFAOYSA-N
XLogP2.54
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
CID 109491243
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800
3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
CID 111609314
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030
N-ethyl-3-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]benzamide
CID 111970950
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide (CID 111179415) is 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)C)c1.
What is the InChIKey of 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is AYGQREXOKJSWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-10-20-17(23)16-9-7-8-15(11-16)13-22-18(19-6-2)21-12-14(3)4/h7-9,11,14H,5-6,10,12-13H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 318.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111179415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).