methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate

C27H28N2O4 — CID 118863680

IUPACmethyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(OCC4CC4)ccc3N)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-27(31)21-10-6-18(7-11-21)2-3-19-8-12-22(13-9-19)29-26(30)24-16-23(14-15-25(24)28)33-17-20-4-5-20/h6-16,20H,2-5,17,28H2,1H3,(H,29,30)
InChIKeyUPRJMLSSNCQQEW-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.88
Rot. Bonds9

About methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate (PubChem CID 118863680) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
PubChem CID118863680
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(OCC4CC4)ccc3N)cc2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-27(31)21-10-6-18(7-11-21)2-3-19-8-12-22(13-9-19)29-26(30)24-16-23(14-15-25(24)28)33-17-20-4-5-20/h6-16,20H,2-5,17,28H2,1H3,(H,29,30)
InChIKeyUPRJMLSSNCQQEW-UHFFFAOYSA-N
XLogP4.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2-amino-5-hydroxybenzoyl)amino]benzoate
CID 107074324
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate
CID 90377635
2-amino-5-(cyclopropylmethoxy)benzamide
CID 61305267
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
4-[(carbamoylamino)methyl]-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 75371278
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
N-(2-amino-5-methoxyphenyl)-4-(cyclopropylmethoxy)benzamide;hydrochloride
CID 119421075
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
CID 104613309
methyl 4-[(4-aminopyridine-3-carbonyl)amino]benzoate
CID 110861759
4-(cyclopropylmethoxy)-N-[6-(hydroxymethyl)naphthalen-2-yl]benzamide
CID 58111737
4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid
CID 144737331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate (CID 118863680) is methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(OCC4CC4)ccc3N)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate?
The InChIKey is UPRJMLSSNCQQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-27(31)21-10-6-18(7-11-21)2-3-19-8-12-22(13-9-19)29-26(30)24-16-23(14-15-25(24)28)33-17-20-4-5-20/h6-16,20H,2-5,17,28H2,1H3,(H,29,30).
What are the key properties of methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate?
methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate has a molecular weight of 444.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 118863680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).