4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide

C20H32N4O3 — CID 111642604

IUPAC4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCOCC1CCOCC1
InChIInChI=1S/C20H32N4O3/c1-2-22-20(24-14-16-4-6-18(7-5-16)19(21)25)23-10-3-11-27-15-17-8-12-26-13-9-17/h4-7,17H,2-3,8-15H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyJLZBAYROSCCGDU-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.67
Rot. Bonds10

About 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide

4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111642604) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111642604
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCOCC1CCOCC1
InChIInChI=1S/C20H32N4O3/c1-2-22-20(24-14-16-4-6-18(7-5-16)19(21)25)23-10-3-11-27-15-17-8-12-26-13-9-17/h4-7,17H,2-3,8-15H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyJLZBAYROSCCGDU-UHFFFAOYSA-N
XLogP1.67
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642078
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642077
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
N-butyl-4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646875
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111644220
3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111392184
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642553
methyl N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111645894
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (CID 111642604) is 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCOCC1CCOCC1.
What is the InChIKey of 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JLZBAYROSCCGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-2-22-20(24-14-16-4-6-18(7-5-16)19(21)25)23-10-3-11-27-15-17-8-12-26-13-9-17/h4-7,17H,2-3,8-15H2,1H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 376.50 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111642604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).