methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate

C17H21BrN4O4 — CID 164542939

IUPACmethyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate
SMILESCOC(=O)c1ccc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)cc1Br
InChIInChI=1S/C17H21BrN4O4/c1-25-17(24)12-5-4-10(7-14(12)18)22-15(19)13(16(20)23)8-21-11-3-2-6-26-9-11/h4-5,7-8,11,21H,2-3,6,9H2,1H3,(H2,19,22)(H2,20,23)/b13-8+/t11-/m1/s1
InChIKeyBTXGRWYVHNUYMX-KAQJVSAMSA-N
MW425.28 g/mol
LogP1.36
Rot. Bonds6

About methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate

methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate (PubChem CID 164542939) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate
PubChem CID164542939
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Namemethyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate
SMILESCOC(=O)c1ccc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)cc1Br
InChIInChI=1S/C17H21BrN4O4/c1-25-17(24)12-5-4-10(7-14(12)18)22-15(19)13(16(20)23)8-21-11-3-2-6-26-9-11/h4-5,7-8,11,21H,2-3,6,9H2,1H3,(H2,19,22)(H2,20,23)/b13-8+/t11-/m1/s1
InChIKeyBTXGRWYVHNUYMX-KAQJVSAMSA-N
XLogP1.36
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate with MolForge

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Related Compounds

(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne
CID 156791258
methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate
CID 95173847
methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
CID 130407760
methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
CID 63360186
3-bromo-4-(oxan-3-ylamino)benzoic acid
CID 82801534
(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine
CID 164542649
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
5-bromo-2-chloro-N-(oxan-3-yl)-3-sulfamoylbenzamide
CID 65388673
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate?
The IUPAC name of methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate (CID 164542939) is methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate.
What is the SMILES notation for methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate?
The canonical SMILES for methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate is COC(=O)c1ccc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)cc1Br.
What is the InChIKey of methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate?
The InChIKey is BTXGRWYVHNUYMX-KAQJVSAMSA-N. The full InChI is InChI=1S/C17H21BrN4O4/c1-25-17(24)12-5-4-10(7-14(12)18)22-15(19)13(16(20)23)8-21-11-3-2-6-26-9-11/h4-5,7-8,11,21H,2-3,6,9H2,1H3,(H2,19,22)(H2,20,23)/b13-8+/t11-/m1/s1.
What are the key properties of methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate?
methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate has a molecular weight of 425.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate is sourced from PubChem (CID 164542939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).