methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate

C20H23N3O4 — CID 9156446

IUPACmethyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23N3O4/c1-4-23(5-2)17-12-10-15(11-13-17)19(25)22-21-18(24)14-6-8-16(9-7-14)20(26)27-3/h6-13H,4-5H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyVNKAUPDTCYSJOJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.39
Rot. Bonds6

About methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate

methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate (PubChem CID 9156446) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
PubChem CID9156446
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23N3O4/c1-4-23(5-2)17-12-10-15(11-13-17)19(25)22-21-18(24)14-6-8-16(9-7-14)20(26)27-3/h6-13H,4-5H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyVNKAUPDTCYSJOJ-UHFFFAOYSA-N
XLogP2.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7433550
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
N'-[4-(diethylamino)benzoyl]-4-(methylsulfonylmethyl)benzohydrazide
CID 9155961
N'-[4-(diethylamino)benzoyl]-6-methylpyridine-3-carbohydrazide
CID 30288485
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7434489
4-(diethylamino)-N-(3-methoxypropyl)benzamide
CID 17310827
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
4-(diethylamino)-N'-(2,2-diphenylacetyl)benzohydrazide
CID 7551714
N'-[2-(4-bromophenyl)acetyl]-4-(diethylamino)benzohydrazide
CID 9156474
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate (CID 9156446) is methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate is CCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate?
The InChIKey is VNKAUPDTCYSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-23(5-2)17-12-10-15(11-13-17)19(25)22-21-18(24)14-6-8-16(9-7-14)20(26)27-3/h6-13H,4-5H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate?
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 9156446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).