ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate

C16H25N3O2 — CID 7256758

IUPACethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
SMILESCCO/C(=N\CCCN(C)C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25N3O2/c1-5-21-16(17-11-6-12-19(3)4)18-15(20)14-9-7-13(2)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H,17,18,20)
InChIKeyDAUGHEKBIZUPTO-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.07
Rot. Bonds6

About ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate

ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate (PubChem CID 7256758) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate.

Molecular Properties

Compound Nameethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
PubChem CID7256758
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
SMILESCCO/C(=N\CCCN(C)C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25N3O2/c1-5-21-16(17-11-6-12-19(3)4)18-15(20)14-9-7-13(2)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H,17,18,20)
InChIKeyDAUGHEKBIZUPTO-UHFFFAOYSA-N
XLogP2.07
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.07
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

ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
propyl N'-hexyl-N-(4-methylbenzoyl)carbamimidate
CID 7238238
ethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 7263415
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
ethyl N'-[2-(dimethylamino)ethyl]-N-(thiophene-2-carbonyl)carbamimidate
CID 7328271
2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
CID 7218787
ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
CID 7306857
ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7412384
2-ethoxyethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 5145915
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)benzamide
CID 162362191
ethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7419564
propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
CID 7328749

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate?
The IUPAC name of ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate (CID 7256758) is ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate.
What is the SMILES notation for ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate?
The canonical SMILES for ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate is CCO/C(=N\CCCN(C)C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate?
The InChIKey is DAUGHEKBIZUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-21-16(17-11-6-12-19(3)4)18-15(20)14-9-7-13(2)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H,17,18,20).
What are the key properties of ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate?
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate has a molecular weight of 291.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate is sourced from PubChem (CID 7256758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).