N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid

C31H50ClN3O4 — CID 158007801

IUPACN,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid
SMILESCCN(CC)C(=O)Cl.CCN(CC)C(=O)c1cccc(C)c1.CCN(CC)CC.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO.C8H8O2.C6H15N.C5H10ClNO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11;1-6-3-2-4-7(5-6)8(9)10;1-4-7(5-2)6-3;1-3-7(4-2)5(6)8/h6-9H,4-5H2,1-3H3;2-5H,1H3,(H,9,10);4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyFEMSWOPAIKDOCE-UHFFFAOYSA-N
MW564.21 g/mol
LogP7.21
Rot. Bonds9

About N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid

N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid (PubChem CID 158007801) has the molecular formula C31H50ClN3O4 and a molecular weight of 564.21 g/mol. Its IUPAC name is N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid.

Molecular Properties

Compound NameN,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid
PubChem CID158007801
Molecular FormulaC31H50ClN3O4
Molecular Weight564.21 g/mol
Exact Mass563.35
IUPAC NameN,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid
SMILESCCN(CC)C(=O)Cl.CCN(CC)C(=O)c1cccc(C)c1.CCN(CC)CC.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO.C8H8O2.C6H15N.C5H10ClNO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11;1-6-3-2-4-7(5-6)8(9)10;1-4-7(5-2)6-3;1-3-7(4-2)5(6)8/h6-9H,4-5H2,1-3H3;2-5H,1H3,(H,9,10);4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyFEMSWOPAIKDOCE-UHFFFAOYSA-N
XLogP7.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid?
The IUPAC name of N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid (CID 158007801) is N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid.
What is the SMILES notation for N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid?
The canonical SMILES for N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid is CCN(CC)C(=O)Cl.CCN(CC)C(=O)c1cccc(C)c1.CCN(CC)CC.Cc1cccc(C(=O)O)c1.
What is the InChIKey of N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid?
The InChIKey is FEMSWOPAIKDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C8H8O2.C6H15N.C5H10ClNO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11;1-6-3-2-4-7(5-6)8(9)10;1-4-7(5-2)6-3;1-3-7(4-2)5(6)8/h6-9H,4-5H2,1-3H3;2-5H,1H3,(H,9,10);4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid?
N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid has a molecular weight of 564.21 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylcarbamoyl chloride;N,N-diethylethanamine;N,N-diethyl-3-methylbenzamide;3-methylbenzoic acid is sourced from PubChem (CID 158007801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).