ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C24H32N2O4 — CID 67693885

IUPACethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-7-21(25-19-13-9-17(3)10-14-19)26(23(28)30-24(4,5)6)20-15-11-18(12-16-20)22(27)29-8-2/h9-16,21,25H,7-8H2,1-6H3
InChIKeyUBXASONHSFQORA-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.76
Rot. Bonds7

About ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 67693885) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
PubChem CID67693885
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(CC)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C24H32N2O4/c1-7-21(25-19-13-9-17(3)10-14-19)26(23(28)30-24(4,5)6)20-15-11-18(12-16-20)22(27)29-8-2/h9-16,21,25H,7-8H2,1-6H3
InChIKeyUBXASONHSFQORA-UHFFFAOYSA-N
XLogP5.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 177359460
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
2-(4-methylanilino)butanehydrazide
CID 25219138
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 67693885) is ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(CC)Nc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
The InChIKey is UBXASONHSFQORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-7-21(25-19-13-9-17(3)10-14-19)26(23(28)30-24(4,5)6)20-15-11-18(12-16-20)22(27)29-8-2/h9-16,21,25H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?
ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 412.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 67693885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).