2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate

C21H26N2O3 — CID 7296539

IUPAC2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
SMILESCCOCCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-4-25-14-15-26-21(22-17(3)18-8-6-5-7-9-18)23-20(24)19-12-10-16(2)11-13-19/h5-13,17H,4,14-15H2,1-3H3,(H,22,23,24)/t17-/m0/s1
InChIKeyHBQZUOSPOOVWLG-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.90
Rot. Bonds7

About 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate

2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate (PubChem CID 7296539) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate.

Molecular Properties

Compound Name2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
PubChem CID7296539
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
SMILESCCOCCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-4-25-14-15-26-21(22-17(3)18-8-6-5-7-9-18)23-20(24)19-12-10-16(2)11-13-19/h5-13,17H,4,14-15H2,1-3H3,(H,22,23,24)/t17-/m0/s1
InChIKeyHBQZUOSPOOVWLG-KRWDZBQOSA-N
XLogP3.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

2-ethoxyethyl N-(4-methoxybenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296851
2-ethoxyethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 5145915
2-ethoxyethyl N'-butan-2-yl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 42665456
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine
CID 58667257
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243
2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
CID 7349979
ethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 7263415
methyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7482491
propyl N'-hexyl-N-(4-methylbenzoyl)carbamimidate
CID 7238238

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The IUPAC name of 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate (CID 7296539) is 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate.
What is the SMILES notation for 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The canonical SMILES for 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate is CCOCCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The InChIKey is HBQZUOSPOOVWLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-25-14-15-26-21(22-17(3)18-8-6-5-7-9-18)23-20(24)19-12-10-16(2)11-13-19/h5-13,17H,4,14-15H2,1-3H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate has a molecular weight of 354.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate is sourced from PubChem (CID 7296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).