tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate

C22H26N4O5 — CID 23370049

IUPACtert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C22H26N4O5/c1-13-11-16(30-12-18(27)31-22(2,3)4)9-10-17(13)25-21(29)26-20(28)15-7-5-14(6-8-15)19(23)24/h5-11H,12H2,1-4H3,(H3,23,24)(H2,25,26,28,29)
InChIKeyWFJPSWVPRCCAEZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate

tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate (PubChem CID 23370049) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
PubChem CID23370049
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nametert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C22H26N4O5/c1-13-11-16(30-12-18(27)31-22(2,3)4)9-10-17(13)25-21(29)26-20(28)15-7-5-14(6-8-15)19(23)24/h5-11H,12H2,1-4H3,(H3,23,24)(H2,25,26,28,29)
InChIKeyWFJPSWVPRCCAEZ-UHFFFAOYSA-N
XLogP2.96
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
CID 10644932
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67721890
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
N-[4-(2-amino-2-iminoethoxy)-2-methylphenyl]acetamide
CID 99976130
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706651
tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 54088694
2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
CID 67686997
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
CID 54175629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate (CID 23370049) is tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate is [H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate?
The InChIKey is WFJPSWVPRCCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13-11-16(30-12-18(27)31-22(2,3)4)9-10-17(13)25-21(29)26-20(28)15-7-5-14(6-8-15)19(23)24/h5-11H,12H2,1-4H3,(H3,23,24)(H2,25,26,28,29).
What are the key properties of tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate?
tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate has a molecular weight of 426.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate is sourced from PubChem (CID 23370049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).