[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium

C20H34N3O2+ — CID 7397613

IUPAC[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@H](C)CCC[NH+](CC)CC)NC(=O)c1ccccc1C
InChIInChI=1S/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/p+1/t17-/m1/s1
InChIKeyNMYFXTYRODOCLS-QGZVFWFLSA-O
MW348.51 g/mol
LogP2.21
Rot. Bonds9

About [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium

[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium (PubChem CID 7397613) has the molecular formula C20H34N3O2+ and a molecular weight of 348.51 g/mol. Its IUPAC name is [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
PubChem CID7397613
Molecular FormulaC20H34N3O2+
Molecular Weight348.51 g/mol
Exact Mass348.26
IUPAC Name[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@H](C)CCC[NH+](CC)CC)NC(=O)c1ccccc1C
InChIInChI=1S/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/p+1/t17-/m1/s1
InChIKeyNMYFXTYRODOCLS-QGZVFWFLSA-O
XLogP2.21
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
CID 7396572
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
ethyl N-(2-methylbenzoyl)-N'-(3-phenylpropyl)carbamimidate
CID 7414333
methyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7482491
2-[[methoxy-[(2-methylbenzoyl)amino]methylidene]amino]ethyl-dimethylazanium
CID 7283332
propan-2-yl N-(2-methylbenzoyl)-N'-(1-phenylethyl)carbamimidate
CID 4557341
2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
CID 7218787
ethyl N'-[(2S)-butan-2-yl]-N-(furan-2-carbonyl)carbamimidate
CID 7439494
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
2-ethoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylbenzoyl)carbamimidate
CID 7264739
2-methoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(furan-2-carbonyl)carbamimidate
CID 7338343
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium?
The IUPAC name of [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium (CID 7397613) is [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium?
The canonical SMILES for [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium is CCO/C(=N\[C@H](C)CCC[NH+](CC)CC)NC(=O)c1ccccc1C.
What is the InChIKey of [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium?
The InChIKey is NMYFXTYRODOCLS-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/p+1/t17-/m1/s1.
What are the key properties of [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium?
[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium has a molecular weight of 348.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium is sourced from PubChem (CID 7397613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).