ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate

C27H30N4O6 — CID 70104923

IUPACethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)cc1C(C)(C(N)=O)c1ccc(NC(=O)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C27H30N4O6/c1-5-37-24(32)20-14-22(35-3)23(36-4)15-21(20)27(2,25(29)33)16-6-10-18(11-7-16)30-26(34)31-19-12-8-17(28)9-13-19/h6-15H,5,28H2,1-4H3,(H2,29,33)(H2,30,31,34)
InChIKeyBOFLZCMMINYBSL-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.90
Rot. Bonds9

About ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate

ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate (PubChem CID 70104923) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate
PubChem CID70104923
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Nameethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)cc1C(C)(C(N)=O)c1ccc(NC(=O)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C27H30N4O6/c1-5-37-24(32)20-14-22(35-3)23(36-4)15-21(20)27(2,25(29)33)16-6-10-18(11-7-16)30-26(34)31-19-12-8-17(28)9-13-19/h6-15H,5,28H2,1-4H3,(H2,29,33)(H2,30,31,34)
InChIKeyBOFLZCMMINYBSL-UHFFFAOYSA-N
XLogP3.90
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

2-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(3-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70105821
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
ethyl 2-[(4-aminophenyl)methoxycarbonylamino]-4,5-dimethoxybenzoate
CID 11014212
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate
CID 139699708
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70106960
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
CID 70107357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate?
The IUPAC name of ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate (CID 70104923) is ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate.
What is the SMILES notation for ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate?
The canonical SMILES for ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate is CCOC(=O)c1cc(OC)c(OC)cc1C(C)(C(N)=O)c1ccc(NC(=O)Nc2ccc(N)cc2)cc1.
What is the InChIKey of ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate?
The InChIKey is BOFLZCMMINYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-5-37-24(32)20-14-22(35-3)23(36-4)15-21(20)27(2,25(29)33)16-6-10-18(11-7-16)30-26(34)31-19-12-8-17(28)9-13-19/h6-15H,5,28H2,1-4H3,(H2,29,33)(H2,30,31,34).
What are the key properties of ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate?
ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate has a molecular weight of 506.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 70104923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).