methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate

C18H29N3O3 — CID 69299765

IUPACmethyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
SMILESCCCCNC(=O)N(CCN(C)C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H29N3O3/c1-5-6-11-19-18(23)21(13-12-20(2)3)14-15-7-9-16(10-8-15)17(22)24-4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23)
InChIKeyNXVFVJWSAUAMGO-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.35
Rot. Bonds9

About methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate

methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate (PubChem CID 69299765) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
PubChem CID69299765
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
SMILESCCCCNC(=O)N(CCN(C)C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H29N3O3/c1-5-6-11-19-18(23)21(13-12-20(2)3)14-15-7-9-16(10-8-15)17(22)24-4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23)
InChIKeyNXVFVJWSAUAMGO-UHFFFAOYSA-N
XLogP2.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973334
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
methyl 4-[[butyl(formyl)amino]methyl]benzoate
CID 146670056
2-[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424410
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 78786747
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate (CID 69299765) is methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate is CCCCNC(=O)N(CCN(C)C)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate?
The InChIKey is NXVFVJWSAUAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-6-11-19-18(23)21(13-12-20(2)3)14-15-7-9-16(10-8-15)17(22)24-4/h7-10H,5-6,11-14H2,1-4H3,(H,19,23).
What are the key properties of methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate?
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate has a molecular weight of 335.45 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 69299765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).